Tetraniliprole_CONF73_water

Title:	Tetraniliprole_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347857
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_CONF73_water
Cl	2.921395	1.829771	2.549606
F	-3.831715	-2.362184	-0.504952
F	-4.853238	-2.759465	1.356924
F	-5.881529	-1.770374	-0.251865
O	2.539659	3.650182	-0.487604
O	0.980729	1.840984	-3.156473
N	0.529017	1.050109	0.840422
N	2.990252	1.512081	-0.998390
N	-0.761479	1.064886	1.160684
N	-3.468566	1.287593	1.043874
N	0.891519	-1.223832	1.059531
N	-3.671878	0.344456	0.169410
N	-3.872432	0.990838	2.245890
N	-0.732239	0.593001	-2.391750
N	-4.388539	-0.189478	2.182238
N	1.697877	-4.963523	-2.368041
C	0.872678	2.129057	0.083630
C	-1.257858	2.149031	0.608615
C	2.690000	0.184517	-1.331065
C	-0.269077	2.874398	-0.069437
C	-2.705179	2.484018	0.748727
C	2.194319	2.481312	-0.488680
C	3.644601	-0.786323	-0.992141
C	1.509302	-0.169490	-1.997219
C	1.320830	-0.009994	1.339264
C	3.375287	-2.113031	-1.282567
C	1.254939	-1.507549	-2.258912
C	2.182705	-2.475505	-1.899523
C	4.937844	-0.408298	-0.339484
C	0.565397	0.856361	-2.551046
C	2.442976	0.232405	2.121813
C	3.174142	-0.853226	2.579487
C	-4.250148	-0.565651	0.910289
C	1.587658	-2.259656	1.497991
C	2.744545	-2.124420	2.251110
C	1.911339	-3.848286	-2.164192
C	-4.708096	-1.877145	0.373653
C	-1.759102	1.483414	-2.880184
H	-0.379798	3.786393	-0.632233
H	-3.093889	2.929338	-0.164886
H	-2.880710	3.185026	1.563519
H	3.931272	1.824448	-1.212822
H	4.096335	-2.873869	-1.014036
H	0.351684	-1.804046	-2.774851
H	5.592577	0.114510	-1.041211
H	4.795356	0.254684	0.513383
H	5.468319	-1.292970	0.005741
H	4.057498	-0.703245	3.184773
H	-1.006658	-0.160370	-1.780459
H	1.209481	-3.240544	1.239390
H	3.291417	-2.995898	2.581090
H	-2.718961	1.131208	-2.516702
H	-1.791797	1.496392	-3.969755
H	-1.608929	2.504310	-2.528517

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	1.721473
F2	C37	1.332386
F3	C37	1.329051
F4	C37	1.334023
O5	C22	1.218818
O6	C30	1.228220
N7	C17	1.361971
N7	N9	1.329724
N7	C25	1.414083
N8	H42	1.014432
N8	C19	1.401160
N8	C22	1.353781
N9	C18	1.313980
N10	C21	1.449588
N10	N12	1.302125
N10	N13	1.302311
N11	C34	1.322796
N11	C25	1.317559
N12	C33	1.308279
N13	N15	1.289792
N14	C30	1.333639
N14	H49	1.008241
N14	C38	1.444247
N15	C33	1.333609
N16	C36	1.153635
C17	C20	1.372067
C17	C22	1.482686
C18	C20	1.401285
C18	C21	1.492175
C19	C24	1.401117
C19	C23	1.403090
C20	H39	1.077373
C21	H41	1.089086
C21	H40	1.088161
C23	C26	1.384569
C23	C29	1.497111
C24	C27	1.386934
C24	C30	1.500017
C25	C31	1.389371
C26	C28	1.390782
C26	H43	1.082078
C27	C28	1.388110
C27	H44	1.081653
C28	C36	1.424155
C29	H46	1.089601
C29	H45	1.092897
C29	H47	1.087763
C31	C32	1.386602
C32	H48	1.081288
C32	C35	1.381419
C33	C37	1.489198
C34	C35	1.387034
C34	H50	1.082605
C35	H51	1.080477
C38	H54	1.090161
C38	H53	1.090139
C38	H52	1.085126

Solvation input


CPCM Dielectric	-0.08059096Eh
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	-2305.86191932	Eh
Nuclear Repulsion	4744.26181273	Eh
Electronic Energy	-7050.12373205	Eh
One Electron Energy	-12599.41201508	Eh
Two Electron Energy	5549.28828303	Eh
Potential Energy	-4604.04127490	Eh
Kinetic Energy	2298.17935558	Eh
Virial Ratio	2.00334289
Dispersion correction	-0.042394191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.50002	-25.39398	2.10604
y	8.25492	-8.12951	0.12541
z	-12.17929	13.14795	0.96866
μ [Debye]			5.90083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2305.86191932	Eh
Final Single Point Energy	-2305.90431351
CPCM Dielectric	-0.08059096	Eh
Nuclear Repulsion	4744.26181273	Eh
Dispersion correction	-0.042394191	Eh

Report data

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