benzofenap_CONF102_octanol

Title:	benzofenap_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377395
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_CONF102_octanol
Cl	0.397798	2.820171	-2.785864
Cl	-3.684717	5.403300	-0.338169
O	2.145603	-1.630633	-0.869114
O	-0.582735	-0.322836	-1.482906
O	2.204551	-2.679289	1.605648
N	3.242036	0.022297	0.274528
N	3.089863	1.271580	0.752094
C	1.167726	0.582197	-0.198194
C	2.129281	-0.437215	-0.288649
C	1.856657	1.625136	0.492450
C	-0.123998	0.603040	-0.832956
C	-0.965942	1.839542	-0.698852
C	1.383428	2.966276	0.930786
C	1.168202	-2.597719	-0.527577
C	4.531341	-0.622296	0.338011
C	-0.840623	2.904137	-1.575290
C	-1.648715	4.042432	-1.521562
C	-1.949622	1.891863	0.277083
C	1.360059	-3.142572	0.870276
C	0.470087	-4.246147	1.295063
C	-2.615665	4.048993	-0.516126
C	-2.772251	2.997058	0.374199
C	-1.452736	5.159766	-2.496488
C	-0.547917	-4.739419	0.476172
C	0.653859	-4.820050	2.552931
C	-1.171681	-6.356515	2.162129
C	-1.355072	-5.776200	0.907221
C	-0.155086	-5.859221	2.975976
C	-2.038587	-7.492146	2.608646
H	2.145531	3.430008	1.556102
H	1.200985	3.633578	0.088229
H	0.461723	2.907054	1.508179
H	0.156777	-2.202192	-0.636690
H	1.284095	-3.399471	-1.258990
H	5.077450	-0.208427	1.179809
H	4.418711	-1.691395	0.482838
H	5.098086	-0.444343	-0.574927
H	-2.066854	1.071278	0.973210
H	-3.535054	3.038663	1.139500
H	-2.176366	5.957613	-2.359776
H	-0.458219	5.596621	-2.394616
H	-1.545735	4.803676	-3.523022
H	-0.729130	-4.319817	-0.505087
H	1.435674	-4.455406	3.206496
H	-2.141222	-6.141702	0.257388
H	0.005260	-6.292210	3.955893
H	-1.820368	-8.396250	2.036369
H	-1.888178	-7.724434	3.662018
H	-3.095566	-7.268775	2.458528

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	1.733847
Cl2	C21	1.734557
O3	C14	1.416762
O3	C9	1.327197
O4	C11	1.220705
O5	C19	1.211846
N6	C9	1.329114
N6	N7	1.346081
N6	C15	1.442857
N7	C10	1.308898
C8	C11	1.439412
C8	C10	1.428054
C8	C9	1.404269
C10	C13	1.488200
C11	C12	1.501929
C12	C18	1.386655
C12	C16	1.384634
C13	H30	1.089435
C13	H32	1.089234
C13	H31	1.090174
C14	C19	1.512504
C14	H33	1.091480
C14	H34	1.091422
C15	H37	1.089185
C15	H36	1.084727
C15	H35	1.085425
C16	C17	1.397002
C17	C21	1.394968
C17	C23	1.495769
C18	C22	1.381161
C18	H38	1.082449
C19	C20	1.479991
C20	C25	1.394765
C20	C24	1.396507
C21	C22	1.386999
C22	H39	1.081335
C23	H41	1.091001
C23	H40	1.085767
C23	H42	1.090514
C24	H43	1.082485
C24	C27	1.382829
C25	H44	1.082288
C25	C28	1.383198
C26	C28	1.393956
C26	C29	1.496850
C26	C27	1.394701
C27	H45	1.083470
C28	H46	1.083249
C29	H47	1.092028
C29	H48	1.089116
C29	H49	1.090704

Solvation input


CPCM Dielectric	-0.03228242Eh
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	-2106.09681043	Eh
Nuclear Repulsion	2981.99966298	Eh
Electronic Energy	-5088.09647341	Eh
One Electron Energy	-8815.95739220	Eh
Two Electron Energy	3727.86091879	Eh
Potential Energy	-4205.81087743	Eh
Kinetic Energy	2099.71406700	Eh
Virial Ratio	2.00303982
Dispersion correction	-0.026444673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.24544	-7.03204	-0.78660
y	-31.98517	30.16275	-1.82242
z	14.95415	-14.36194	0.59221
μ [Debye]			5.26506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09681043	Eh
Final Single Point Energy	-2106.1232551
CPCM Dielectric	-0.03228242	Eh
Nuclear Repulsion	2981.99966298	Eh
Dispersion correction	-0.026444673	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License