Tetraniliprole_CONF15_water

Title:	Tetraniliprole_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347875
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_CONF15_water
Cl	2.574516	1.193715	4.239708
F	-5.291180	-2.012469	-1.922475
F	-3.840538	-3.347205	-1.055885
F	-5.522825	-2.698649	0.110367
O	3.747310	0.148988	0.969719
O	2.317103	1.303065	-2.120430
N	1.317631	1.569303	1.585405
N	2.593718	-1.122412	-0.487605
N	0.084417	1.853734	1.981574
N	-2.805084	0.139323	0.836974
N	2.639114	3.396107	0.972844
N	-3.444105	-0.992282	0.908877
N	-2.805689	0.671389	-0.352768
N	0.139490	1.847044	-1.801638
N	-3.478725	-0.122718	-1.114357
N	-2.818615	-2.827235	-4.138743
C	1.404011	0.340770	1.014016
C	-0.636996	0.791369	1.681389
C	1.487873	-1.449144	-1.290540
C	0.143656	-0.201874	1.079119
C	-2.099160	0.742171	1.960875
C	2.677600	-0.193835	0.493129
C	1.154967	-2.804129	-1.404971
C	0.737260	-0.464177	-1.945838
C	2.358579	2.488366	1.878908
C	0.043216	-3.156658	-2.155005
C	-0.379731	-0.838256	-2.674931
C	-0.728926	-2.180108	-2.773611
C	1.958391	-3.852633	-0.701123
C	1.145186	0.980613	-1.945740
C	2.996026	2.417150	3.110493
C	3.980870	3.345137	3.399436
C	-3.856454	-1.129874	-0.327762
C	3.586184	4.285902	1.244295
C	4.280599	4.299451	2.442131
C	-1.884612	-2.544509	-3.523715
C	-4.637397	-2.306275	-0.803242
C	0.275074	3.283543	-1.863112
H	-0.179529	-1.173084	0.742745
H	-2.501762	1.738494	2.133931
H	-2.325345	0.127832	2.829957
H	3.456842	-1.618597	-0.680405
H	-0.233689	-4.199192	-2.241832
H	-0.970127	-0.098033	-3.197090
H	2.994228	-3.869162	-1.045738
H	1.979197	-3.681122	0.376023
H	1.538687	-4.841130	-0.875352
H	4.502769	3.322997	4.346216
H	-0.769438	1.488800	-1.545711
H	3.794583	5.019078	0.476334
H	5.043131	5.042856	2.625274
H	1.301966	3.559147	-2.078744
H	-0.018438	3.738497	-0.918642
H	-0.360966	3.688124	-2.649821

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	1.717437
F2	C37	1.329074
F3	C37	1.335046
F4	C37	1.331398
O5	C22	1.220223
O6	C30	1.227958
N7	C25	1.419293
N7	C17	1.357660
N7	N9	1.326148
N8	C22	1.353193
N8	H42	1.014078
N8	C19	1.405116
N9	C18	1.318775
N10	N13	1.303296
N10	C21	1.457706
N10	N12	1.301556
N11	C25	1.312877
N11	C34	1.327540
N12	C33	1.310816
N13	N15	1.289807
N14	C38	1.444192
N14	H49	1.009944
N14	C30	1.335250
N15	C33	1.332582
N16	C36	1.153497
C17	C22	1.476196
C17	C20	1.373752
C18	C20	1.399528
C18	C21	1.489448
C19	C24	1.401069
C19	C23	1.399966
C20	H39	1.077425
C21	H40	1.088438
C21	H41	1.088060
C23	C29	1.496747
C23	C26	1.386657
C24	C30	1.501273
C24	C27	1.385345
C25	C31	1.388601
C26	H43	1.082170
C26	C28	1.390153
C27	C28	1.390051
C27	H44	1.081271
C28	C36	1.425151
C29	H46	1.090914
C29	H45	1.091783
C29	H47	1.087949
C31	C32	1.383678
C32	C35	1.384552
C32	H48	1.081324
C33	C37	1.489924
C34	H50	1.082008
C34	C35	1.384632
C35	H51	1.080577
C38	H52	1.084879
C38	H54	1.089561
C38	H53	1.088649

Solvation input


CPCM Dielectric	-0.07784636Eh
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	-2305.86430528	Eh
Nuclear Repulsion	4665.65036181	Eh
Electronic Energy	-6971.51466708	Eh
One Electron Energy	-12444.05194337	Eh
Two Electron Energy	5472.53727629	Eh
Potential Energy	-4604.00916617	Eh
Kinetic Energy	2298.14486090	Eh
Virial Ratio	2.00335899
Dispersion correction	-0.039214305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.84659	-25.82548	1.02111
y	13.54832	-13.09028	0.45805
z	-4.97596	7.85021	2.87425
μ [Debye]			7.84003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86430528	Eh
Final Single Point Energy	-2305.90351958
CPCM Dielectric	-0.07784636	Eh
Nuclear Repulsion	4665.65036181	Eh
Dispersion correction	-0.039214305	Eh

Report data

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