benzofenap_CONF295_water

Title:	benzofenap_CONF295_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377266
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_CONF295_water
Cl	0.819119	2.807937	-2.052811
Cl	-4.387627	1.409628	-1.805731
O	1.247925	-0.460084	-1.230247
O	0.964203	2.697856	1.913335
O	1.960201	-2.421912	0.475523
N	3.432535	0.047746	-0.779962
N	4.218344	0.846436	-0.032896
C	2.050562	1.257039	0.425829
C	2.139946	0.245432	-0.534118
C	3.412119	1.564401	0.708926
C	0.909080	1.998661	0.912710
C	-0.393634	1.910240	0.179391
C	3.953288	2.565613	1.662881
C	0.226916	-1.165641	-0.545994
C	4.004755	-0.889187	-1.718962
C	-0.543595	2.186989	-1.177905
C	-1.762830	2.040862	-1.843179
C	-1.513804	1.541295	0.915324
C	0.765152	-2.234151	0.378985
C	-0.214573	-3.018697	1.159147
C	-2.841171	1.621238	-1.060359
C	-2.739112	1.382458	0.298833
C	-1.949864	2.318620	-3.301404
C	-1.588497	-2.785434	1.088065
C	0.251881	-4.026424	2.007613
C	-2.005779	-4.544623	2.695180
C	-2.466978	-3.540721	1.847396
C	-0.629925	-4.774558	2.761263
C	-2.954375	-5.373719	3.502053
H	3.570695	3.565847	1.458528
H	3.688315	2.322090	2.691720
H	5.039089	2.599073	1.593422
H	-0.417653	-0.492279	0.019588
H	-0.390857	-1.623468	-1.320389
H	3.685100	-0.667530	-2.735038
H	5.084157	-0.794679	-1.665983
H	3.729145	-1.911116	-1.472319
H	-1.418070	1.338025	1.973737
H	-3.602833	1.072148	0.870154
H	-2.634274	3.154270	-3.453369
H	-1.018338	2.560361	-3.802446
H	-2.378051	1.453091	-3.806806
H	-1.996832	-2.013165	0.448472
H	1.313014	-4.225239	2.080423
H	-3.529465	-3.341835	1.783099
H	-0.248271	-5.549138	3.415390
H	-2.576176	-5.541169	4.510639
H	-3.934788	-4.905998	3.577148
H	-3.091870	-6.356290	3.045958

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	1.734366
Cl2	C21	1.729706
O3	C14	1.417206
O3	C9	1.333435
O4	C11	1.221950
O5	C19	1.213555
N6	C9	1.330528
N6	N7	1.346666
N6	C15	1.444645
N7	C10	1.309875
C8	C11	1.445696
C8	C9	1.397439
C8	C10	1.424238
C10	C13	1.485032
C11	C12	1.497544
C12	C18	1.390143
C12	C16	1.393316
C13	H31	1.089965
C13	H32	1.088535
C13	H30	1.090232
C14	H34	1.091300
C14	C19	1.512282
C14	H33	1.090307
C15	H37	1.086799
C15	H36	1.084826
C15	H35	1.087990
C16	C17	1.396595
C17	C23	1.496179
C17	C21	1.397036
C18	H38	1.081999
C18	C22	1.380822
C19	C20	1.477845
C20	C25	1.397493
C20	C24	1.395397
C21	C22	1.383776
C22	H39	1.081071
C23	H41	1.084999
C23	H40	1.090789
C23	H42	1.089915
C24	H43	1.082689
C24	C27	1.385197
C25	H44	1.082050
C25	C28	1.380317
C26	C29	1.496088
C26	C28	1.396500
C26	C27	1.392574
C27	H45	1.082852
C28	H46	1.083289
C29	H47	1.090101
C29	H48	1.088858
C29	H49	1.091958

Solvation input


CPCM Dielectric	-0.04424342Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2106.08399728	Eh
Nuclear Repulsion	3132.49466823	Eh
Electronic Energy	-5238.57866552	Eh
One Electron Energy	-9115.86959189	Eh
Two Electron Energy	3877.29092637	Eh
Potential Energy	-4205.79547662	Eh
Kinetic Energy	2099.71147934	Eh
Virial Ratio	2.00303495
Dispersion correction	-0.028970183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.85251	-6.82853	-2.97602
y	-23.77477	21.21784	-2.55694
z	13.68090	-14.52213	-0.84123
μ [Debye]			10.19964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.08399728	Eh
Final Single Point Energy	-2106.11296747
CPCM Dielectric	-0.04424342	Eh
Nuclear Repulsion	3132.49466823	Eh
Dispersion correction	-0.028970183	Eh

Report data

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