benzofenap_CONF224_octanol

Title:	benzofenap_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377367
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_CONF224_octanol
Cl	0.595028	2.897465	-1.964578
Cl	-4.299656	0.604135	-1.952190
O	1.695244	-0.364811	-1.371706
O	0.709801	2.514038	1.939005
O	2.062962	-1.947057	0.817239
N	3.717144	0.331481	-0.601931
N	4.317565	1.164039	0.268590
C	2.077515	1.334596	0.460132
C	2.389507	0.390137	-0.523047
C	3.355982	1.761911	0.925080
C	0.811506	1.853944	0.917950
C	-0.438277	1.573291	0.142670
C	3.678037	2.763329	1.974253
C	0.654117	-1.226390	-0.947072
C	4.493813	-0.541576	-1.447944
C	-0.641882	1.981559	-1.169123
C	-1.820458	1.718276	-1.874742
C	-1.470348	0.914124	0.801181
C	0.939852	-1.929896	0.363877
C	-0.199046	-2.564051	1.059512
C	-2.803013	1.011946	-1.179329
C	-2.645956	0.619267	0.141778
C	-1.984040	2.187356	-3.285974
C	-1.427058	-2.779259	0.436182
C	-0.048413	-2.939884	2.396582
C	-2.339260	-3.709037	2.473169
C	-2.476990	-3.353798	1.133871
C	-1.105712	-3.493495	3.091083
C	-3.482715	-4.286900	3.245971
H	3.326088	2.446479	2.955865
H	4.756940	2.902976	2.029932
H	3.221133	3.730952	1.764621
H	-0.295113	-0.695383	-0.906807
H	0.559721	-1.983391	-1.731005
H	4.352493	-0.301838	-2.500571
H	5.540065	-0.402235	-1.194175
H	4.225937	-1.583461	-1.278416
H	-1.340264	0.601136	1.828939
H	-3.434345	0.082904	0.651465
H	-2.930879	1.874977	-3.715618
H	-1.940457	3.275791	-3.342590
H	-1.189575	1.797733	-3.923262
H	-1.582486	-2.512453	-0.601445
H	0.895085	-2.778055	2.901791
H	-3.420711	-3.520268	0.629169
H	-0.975432	-3.762083	4.132819
H	-3.183311	-5.184744	3.787851
H	-3.846920	-3.574436	3.989079
H	-4.319379	-4.544975	2.598431

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	1.732507
Cl2	C21	1.733079
O3	C14	1.416537
O3	C9	1.331229
O4	C11	1.220091
O5	C19	1.211283
N6	N7	1.345907
N6	C9	1.331271
N6	C15	1.442630
N7	C10	1.308844
C8	C10	1.425922
C8	C9	1.398565
C8	C11	1.442948
C10	C13	1.485706
C11	C12	1.497258
C12	C18	1.390435
C12	C16	1.388862
C13	H30	1.089873
C13	H31	1.089327
C13	H32	1.090413
C14	H33	1.088406
C14	C19	1.514976
C14	H34	1.093852
C15	H35	1.088793
C15	H36	1.085568
C15	H37	1.089046
C16	C17	1.398663
C17	C21	1.395677
C17	C23	1.496119
C18	H38	1.082206
C18	C22	1.379785
C19	C20	1.477548
C20	C25	1.397031
C20	C24	1.393868
C21	C22	1.387151
C22	H39	1.081214
C23	H41	1.090778
C23	H42	1.090466
C23	H40	1.085670
C24	H43	1.082596
C24	C27	1.385360
C25	H44	1.082411
C25	C28	1.380832
C26	C27	1.392438
C26	C28	1.396394
C26	C29	1.496208
C27	H45	1.083072
C28	H46	1.083663
C29	H49	1.088998
C29	H47	1.090596
C29	H48	1.091998

Solvation input


CPCM Dielectric	-0.03674566Eh
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	-2106.09165125	Eh
Nuclear Repulsion	3193.46683960	Eh
Electronic Energy	-5299.55849085	Eh
One Electron Energy	-9237.86606232	Eh
Two Electron Energy	3938.30757147	Eh
Potential Energy	-4205.80542458	Eh
Kinetic Energy	2099.71377333	Eh
Virial Ratio	2.00303750
Dispersion correction	-0.031229122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.70200	-6.02994	-2.32795
y	-19.04560	16.41767	-2.62794
z	12.98366	-14.29891	-1.31525
μ [Debye]			9.52929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09165125	Eh
Final Single Point Energy	-2106.12288037
CPCM Dielectric	-0.03674566	Eh
Nuclear Repulsion	3193.4668396	Eh
Dispersion correction	-0.031229122	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License