Tetraniliprole_CONF141_water

Title:	Tetraniliprole_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347878
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H16ClF3N10O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Tetraniliprole_CONF141_water
Cl	2.391598	1.257154	2.901690
F	-6.725941	-1.034666	1.903823
F	-5.537659	-2.670865	1.171358
F	-4.924519	-1.593227	2.937998
O	2.497857	3.648022	0.246279
O	1.514738	2.305116	-2.949613
N	0.410243	0.800846	0.638850
N	3.160965	1.656549	-0.541644
N	-0.918850	0.746979	0.708378
N	-3.620288	1.063829	0.270646
N	0.839219	-1.468242	0.487132
N	-4.098520	0.538841	1.360981
N	-3.876184	0.377003	-0.806131
N	-0.191679	0.852118	-2.702208
N	-4.569338	-0.644910	-0.436617
N	2.685847	-4.451758	-3.361165
C	0.842447	2.016188	0.201726
C	-1.346251	1.924423	0.313644
C	3.024831	0.408546	-1.162498
C	-0.279822	2.776511	-0.002961
C	-2.798209	2.256407	0.249715
C	2.225958	2.492778	-0.032395
C	3.977634	-0.567116	-0.831925
C	2.015760	0.140345	-2.095895
C	1.144608	-0.327334	1.071079
C	3.880831	-1.817022	-1.419249
C	1.930005	-1.125145	-2.656474
C	2.859402	-2.099925	-2.319850
C	5.086820	-0.272049	0.129032
C	1.090669	1.205085	-2.605549
C	2.086950	-0.229246	2.087457
C	2.775944	-1.373109	2.460710
C	-4.691899	-0.526423	0.885239
C	1.493216	-2.560566	0.846057
C	2.480688	-2.560635	1.819953
C	2.765375	-3.398385	-2.897269
C	-5.473798	-1.467375	1.732619
C	-1.204075	1.753249	-3.201302
H	-0.322987	3.787064	-0.373898
H	-3.026296	2.804569	-0.662693
H	-3.101248	2.877289	1.091338
H	4.102561	2.032084	-0.504193
H	4.601904	-2.582615	-1.164777
H	1.162034	-1.350777	-3.383742
H	5.608385	-1.185247	0.407459
H	5.822453	0.404442	-0.313478
H	4.728527	0.203583	1.041709
H	3.522625	-1.332973	3.241979
H	-0.490057	-0.020267	-2.294340
H	1.220437	-3.476055	0.336584
H	3.000333	-3.472390	2.076925
H	-1.093758	1.925231	-4.272119
H	-1.172370	2.716950	-2.693481
H	-2.176855	1.304790	-3.026648

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C31	1.721967
F2	C37	1.335818
F3	C37	1.329466
F4	C37	1.330596
O5	C22	1.219089
O6	C30	1.228122
N7	N9	1.332000
N7	C25	1.413826
N7	C17	1.361960
N8	C22	1.353828
N8	H42	1.014412
N8	C19	1.400537
N9	C18	1.313340
N10	C21	1.448618
N10	N13	1.302560
N10	N12	1.301210
N11	C25	1.317546
N11	C34	1.322766
N12	C33	1.308899
N13	N15	1.288918
N14	C30	1.333546
N14	C38	1.444326
N14	H49	1.008187
N15	C33	1.332803
N16	C36	1.153741
C17	C20	1.370940
C17	C22	1.481909
C18	C20	1.401272
C18	C21	1.490799
C19	C23	1.403221
C19	C24	1.400495
C20	H39	1.077346
C21	H41	1.088878
C21	H40	1.088574
C23	C29	1.496929
C23	C26	1.384408
C24	C27	1.386747
C24	C30	1.499737
C25	C31	1.389480
C26	C28	1.390839
C26	H43	1.082051
C27	H44	1.081484
C27	C28	1.388269
C28	C36	1.424167
C29	H47	1.089761
C29	H46	1.092983
C29	H45	1.087880
C31	C32	1.386526
C32	C35	1.381291
C32	H48	1.081446
C33	C37	1.488224
C34	H50	1.082632
C34	C35	1.386930
C35	H51	1.080446
C38	H53	1.089774
C38	H54	1.085320
C38	H52	1.090136

Solvation input


CPCM Dielectric	-0.08005579Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2305.86254488	Eh
Nuclear Repulsion	4671.08153877	Eh
Electronic Energy	-6976.94408366	Eh
One Electron Energy	-12453.09753149	Eh
Two Electron Energy	5476.15344783	Eh
Potential Energy	-4604.04698458	Eh
Kinetic Energy	2298.18443970	Eh
Virial Ratio	2.00334094
Dispersion correction	-0.041805496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.93489	-31.93370	2.00119
y	7.73349	-7.86384	-0.13035
z	-19.63038	21.26395	1.63357
μ [Debye]			6.57452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86254488	Eh
Final Single Point Energy	-2305.90435038
CPCM Dielectric	-0.08005579	Eh
Nuclear Repulsion	4671.08153877	Eh
Dispersion correction	-0.041805496	Eh

Report data

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