benzofenap_CONF236_octanol

Title:	benzofenap_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377360
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
benzofenap_CONF236_octanol
Cl	0.531318	2.634254	-2.354728
Cl	-4.213917	0.168515	-1.520770
O	1.761522	-0.438005	-1.294957
O	0.956507	3.077016	1.422911
O	1.854551	-1.589614	1.191779
N	3.807188	0.234232	-0.590646
N	4.459995	1.180061	0.108302
C	2.235261	1.521305	0.240421
C	2.485021	0.387955	-0.542880
C	3.539269	1.954674	0.622728
C	1.002471	2.170739	0.607801
C	-0.288267	1.693140	0.018607
C	3.925336	3.120845	1.458751
C	0.678973	-1.223853	-0.834221
C	4.528236	-0.821212	-1.259396
C	-0.614782	1.839305	-1.325140
C	-1.826053	1.388345	-1.854894
C	-1.212474	1.121581	0.881850
C	0.817781	-1.730901	0.581827
C	-0.370199	-2.380576	1.177885
C	-2.701499	0.784286	-0.947454
C	-2.420119	0.654038	0.401248
C	-2.197499	1.515774	-3.298184
C	-1.478526	-2.751376	0.414412
C	-0.401322	-2.596278	2.555661
C	-2.634489	-3.509667	2.397958
C	-2.588371	-3.313850	1.018232
C	-1.520950	-3.144430	3.154249
C	-3.842923	-4.113029	3.041941
H	3.538519	4.055245	1.051586
H	3.547652	3.031629	2.477297
H	5.011195	3.195478	1.505086
H	-0.264041	-0.692039	-0.955710
H	0.638682	-2.083984	-1.508757
H	4.210527	-1.797543	-0.896322
H	4.387290	-0.776075	-2.338227
H	5.583221	-0.691842	-1.038857
H	-0.974647	1.016688	1.932493
H	-3.130878	0.187640	1.069378
H	-3.101410	2.114662	-3.417160
H	-1.415095	1.981399	-3.889174
H	-2.398825	0.536296	-3.733775
H	-1.492952	-2.611226	-0.658909
H	0.445218	-2.312229	3.167444
H	-3.438540	-3.595666	0.408802
H	-1.535238	-3.283447	4.228528
H	-3.910833	-3.850221	4.097002
H	-4.760608	-3.789024	2.550913
H	-3.813310	-5.203139	2.978791

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	C16	1.733649
Cl2	C21	1.730686
O3	C9	1.330895
O3	C14	1.414831
O4	C11	1.219777
O5	C19	1.211155
N6	C9	1.331930
N6	C15	1.442601
N6	N7	1.345094
N7	C10	1.308585
C8	C9	1.400151
C8	C10	1.426325
C8	C11	1.441008
C10	C13	1.485913
C11	C12	1.497082
C12	C16	1.390551
C12	C18	1.387814
C13	H31	1.089973
C13	H32	1.089407
C13	H30	1.090190
C14	C19	1.510482
C14	H33	1.089432
C14	H34	1.093822
C15	H35	1.089029
C15	H36	1.088935
C15	H37	1.085526
C16	C17	1.396847
C17	C23	1.495759
C17	C21	1.398120
C18	C22	1.381297
C18	H38	1.082319
C19	C20	1.479412
C20	C25	1.394906
C20	C24	1.395984
C21	C22	1.383885
C22	H39	1.081251
C23	H41	1.085464
C23	H40	1.090815
C23	H42	1.090710
C24	C27	1.383015
C24	H43	1.082529
C25	C28	1.382876
C25	H44	1.082401
C26	C27	1.394315
C26	C28	1.394756
C26	C29	1.496353
C27	H45	1.083334
C28	H46	1.083331
C29	H49	1.092339
C29	H47	1.089419
C29	H48	1.090061

Solvation input


CPCM Dielectric	-0.03717959Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.09105783	Eh
Nuclear Repulsion	3209.42987885	Eh
Electronic Energy	-5315.52093668	Eh
One Electron Energy	-9269.80657800	Eh
Two Electron Energy	3954.28564132	Eh
Potential Energy	-4205.80876510	Eh
Kinetic Energy	2099.71770727	Eh
Virial Ratio	2.00303534
Dispersion correction	-0.032023074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.47839	-4.91256	-2.43417
y	-18.60248	15.41172	-3.19077
z	12.32769	-13.44670	-1.11901
μ [Debye]			10.58999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09105783	Eh
Final Single Point Energy	-2106.1230809
CPCM Dielectric	-0.03717959	Eh
Nuclear Repulsion	3209.42987885	Eh
Dispersion correction	-0.032023074	Eh

Report data

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