benzofenap_CONF273_octanol

Title:	benzofenap_CONF273_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377357
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_CONF273_octanol
Cl	0.751594	2.766413	-2.107871
Cl	-4.437383	1.327238	-1.685225
O	1.295419	-0.439022	-1.216493
O	0.981182	2.774780	1.870646
O	1.984797	-2.405471	0.499911
N	3.474252	0.047759	-0.714583
N	4.248768	0.867124	0.018900
C	2.075270	1.304558	0.421104
C	2.177277	0.265990	-0.509372
C	3.433665	1.612625	0.722214
C	0.927113	2.045512	0.895022
C	-0.386343	1.913881	0.185834
C	3.969215	2.638213	1.654525
C	0.268438	-1.154535	-0.556369
C	4.068893	-0.896043	-1.629672
C	-0.573827	2.165713	-1.167907
C	-1.807373	2.007229	-1.808933
C	-1.490204	1.544811	0.948776
C	0.793405	-2.225030	0.375397
C	-0.203019	-3.011875	1.135410
C	-2.864861	1.582947	-1.003893
C	-2.723456	1.363527	0.358235
C	-1.949122	2.299529	-3.269408
C	-1.578675	-2.831474	0.978621
C	0.247062	-3.969577	2.045346
C	-2.027503	-4.542124	2.628496
C	-2.473100	-3.589137	1.713934
C	-0.652309	-4.720194	2.778847
C	-3.001017	-5.331382	3.445993
H	3.692153	2.427499	2.687456
H	5.056536	2.661066	1.593369
H	3.595236	3.634725	1.417539
H	-0.393646	-0.489696	0.000295
H	-0.329520	-1.610311	-1.347944
H	4.005739	-0.537867	-2.656789
H	5.114300	-1.010481	-1.359444
H	3.579571	-1.863346	-1.558060
H	-1.373972	1.361418	2.009014
H	-3.570332	1.051689	0.953772
H	-2.946693	2.080532	-3.637701
H	-1.745984	3.350788	-3.478241
H	-1.244826	1.710404	-3.857355
H	-1.974655	-2.103669	0.281757
H	1.308584	-4.129315	2.182632
H	-3.536582	-3.436512	1.574728
H	-0.281871	-5.458293	3.479941
H	-3.317219	-4.761978	4.323246
H	-3.900389	-5.571694	2.878984
H	-2.564188	-6.262970	3.803937

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	1.732372
Cl2	C21	1.732751
O3	C14	1.415066
O3	C9	1.332192
O4	C11	1.219261
O5	C19	1.211395
N6	C9	1.331120
N6	N7	1.345077
N6	C15	1.442826
N7	C10	1.309510
C8	C11	1.446332
C8	C9	1.398147
C8	C10	1.425065
C10	C13	1.485883
C11	C12	1.498480
C12	C16	1.389671
C12	C18	1.391690
C13	H30	1.090005
C13	H31	1.089279
C13	H32	1.090440
C14	H34	1.091731
C14	C19	1.513188
C14	H33	1.090982
C15	H35	1.089609
C15	H36	1.085815
C15	H37	1.086388
C16	C17	1.399167
C17	C23	1.496168
C17	C21	1.395129
C18	H38	1.082242
C18	C22	1.379316
C19	C20	1.479732
C20	C25	1.395618
C20	C24	1.396265
C21	C22	1.386915
C22	H39	1.081252
C23	H40	1.085701
C23	H41	1.090881
C23	H42	1.090313
C24	H43	1.082645
C24	C27	1.383739
C25	H44	1.082217
C25	C28	1.382142
C26	C29	1.496315
C26	C28	1.394802
C26	C27	1.393974
C27	H45	1.083359
C28	H46	1.083304
C29	H49	1.089403
C29	H47	1.092601
C29	H48	1.090009

Solvation input


CPCM Dielectric	-0.03588021Eh
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	-2106.09438097	Eh
Nuclear Repulsion	3130.97494354	Eh
Electronic Energy	-5237.06932451	Eh
One Electron Energy	-9112.71444809	Eh
Two Electron Energy	3875.64512358	Eh
Potential Energy	-4205.80426947	Eh
Kinetic Energy	2099.70988850	Eh
Virial Ratio	2.00304065
Dispersion correction	-0.028900928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.29249	-6.98537	-2.69288
y	-23.24929	20.80307	-2.44622
z	13.52824	-14.25945	-0.73121
μ [Debye]			9.43218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09438097	Eh
Final Single Point Energy	-2106.1232819
CPCM Dielectric	-0.03588021	Eh
Nuclear Repulsion	3130.97494354	Eh
Dispersion correction	-0.028900928	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License