benzofenap_CONF103_octanol

Title:	benzofenap_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377394
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_CONF103_octanol
Cl	0.346172	2.909993	-2.671673
Cl	-3.713254	5.326888	-0.023710
O	2.173286	-1.631423	-1.016220
O	-0.600090	-0.308612	-1.461622
O	2.209609	-2.676827	1.458300
N	3.310085	-0.001669	0.105156
N	3.180022	1.231123	0.629454
C	1.213617	0.563992	-0.245808
C	2.171214	-0.449978	-0.411852
C	1.934478	1.587319	0.442759
C	-0.109265	0.600060	-0.810891
C	-0.952343	1.823916	-0.595881
C	1.480183	2.911405	0.947793
C	1.197015	-2.603212	-0.686212
C	4.590631	-0.667435	0.103261
C	-0.859432	2.928277	-1.426086
C	-1.677342	4.053994	-1.301099
C	-1.916834	1.818574	0.400808
C	1.367234	-3.137230	0.718656
C	0.458343	-4.224108	1.144406
C	-2.626349	4.000012	-0.280205
C	-2.752136	2.906329	0.563415
C	-1.510413	5.219750	-2.223261
C	0.590420	-4.758057	2.428944
C	-0.528261	-4.738050	0.304359
C	-1.235401	-6.289060	2.018607
C	-0.243254	-5.772486	2.855181
C	-1.361399	-5.756009	0.739002
C	-2.142609	-7.377994	2.499319
H	1.267960	3.610872	0.139048
H	0.580908	2.830579	1.557230
H	2.265972	3.350936	1.561197
H	0.186346	-2.213530	-0.817004
H	1.333165	-3.408325	-1.409899
H	5.256310	-0.108768	0.753522
H	4.499346	-1.682741	0.479493
H	5.016544	-0.693351	-0.898816
H	-2.011165	0.964698	1.059133
H	-3.502452	2.901880	1.342072
H	-0.507537	5.640927	-2.140845
H	-1.650556	4.920060	-3.262577
H	-2.217796	6.016222	-2.013546
H	1.350604	-4.376625	3.098312
H	-0.665751	-4.353809	-0.698200
H	-0.125399	-6.173838	3.854837
H	-2.121533	-6.141244	0.070489
H	-1.575543	-8.212215	2.914803
H	-2.800803	-7.015773	3.291653
H	-2.770718	-7.762957	1.697300

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	1.733581
Cl2	C21	1.734287
O3	C9	1.327056
O3	C14	1.416469
O4	C11	1.220674
O5	C19	1.211875
N6	C9	1.328648
N6	N7	1.345950
N6	C15	1.443276
N7	C10	1.308858
C8	C9	1.404528
C8	C10	1.428623
C8	C11	1.438971
C10	C13	1.488169
C11	C12	1.501610
C12	C18	1.386961
C12	C16	1.384733
C13	H32	1.089457
C13	H31	1.089331
C13	H30	1.090120
C14	H33	1.091059
C14	H34	1.091085
C14	C19	1.512549
C15	H36	1.086614
C15	H37	1.089143
C15	H35	1.085392
C16	C17	1.397082
C17	C21	1.394902
C17	C23	1.495739
C18	C22	1.381080
C18	H38	1.082310
C19	C20	1.479409
C20	C24	1.397349
C20	C25	1.393988
C21	C22	1.386961
C22	H39	1.081342
C23	H40	1.090845
C23	H42	1.085697
C23	H41	1.090702
C24	H43	1.082323
C24	C27	1.380491
C25	H44	1.082437
C25	C28	1.385379
C26	C27	1.396804
C26	C29	1.496625
C26	C28	1.391908
C27	H45	1.083644
C28	H46	1.083106
C29	H49	1.089014
C29	H47	1.090924
C29	H48	1.091887

Solvation input


CPCM Dielectric	-0.03198283Eh
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	-2106.09663082	Eh
Nuclear Repulsion	2988.46878596	Eh
Electronic Energy	-5094.56541678	Eh
One Electron Energy	-8828.95607498	Eh
Two Electron Energy	3734.39065820	Eh
Potential Energy	-4205.81549490	Eh
Kinetic Energy	2099.71886408	Eh
Virial Ratio	2.00303744
Dispersion correction	-0.026497307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.34820	-7.11266	-0.76446
y	-31.84873	30.01964	-1.82909
z	13.70366	-13.14347	0.56019
μ [Debye]			5.23621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.09663082	Eh
Final Single Point Energy	-2106.12312812
CPCM Dielectric	-0.03198283	Eh
Nuclear Repulsion	2988.46878596	Eh
Dispersion correction	-0.026497307	Eh

Report data

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