benzofenap_CONF293_gas

Title:	benzofenap_CONF293_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377421
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_CONF293_gas
Cl	0.584807	2.650903	-2.206830
Cl	-4.440329	0.915672	-1.224070
O	1.404624	-0.395352	-1.235157
O	1.149583	3.037621	1.662658
O	1.995190	-2.479757	0.425443
N	3.579446	0.052586	-0.674454
N	4.357349	0.884434	0.036398
C	2.185210	1.409728	0.343873
C	2.282526	0.316344	-0.519938
C	3.545465	1.694682	0.665191
C	1.053227	2.196412	0.794109
C	-0.310992	1.935101	0.218246
C	4.086725	2.751691	1.559496
C	0.360912	-1.083969	-0.593610
C	4.173841	-0.972010	-1.496013
C	-0.632697	2.063655	-1.128840
C	-1.905453	1.765087	-1.625603
C	-1.308230	1.566759	1.112618
C	0.824673	-2.218334	0.301133
C	-0.233193	-2.969126	1.023564
C	-2.849156	1.337400	-0.690166
C	-2.574847	1.248909	0.664011
C	-2.279125	1.895422	-3.069909
C	-1.591390	-2.696077	0.868141
C	0.146813	-3.992698	1.890961
C	-2.164721	-4.448864	2.428349
C	-2.540186	-3.429942	1.558996
C	-0.804981	-4.717162	2.580798
C	-3.190546	-5.220426	3.201727
H	3.757776	3.744135	1.254625
H	3.752643	2.612758	2.586695
H	5.174283	2.720301	1.537397
H	-0.270687	-0.414016	-0.007437
H	-0.264964	-1.483720	-1.394710
H	3.942680	-0.813107	-2.548322
H	5.247787	-0.907379	-1.355419
H	3.825598	-1.956016	-1.194857
H	-1.076992	1.504798	2.167549
H	-3.345503	0.940646	1.356290
H	-2.668985	0.953873	-3.456636
H	-3.063539	2.642134	-3.198584
H	-1.435657	2.187313	-3.686343
H	-1.934630	-1.909721	0.207872
H	1.197502	-4.215478	2.019340
H	-3.590299	-3.205326	1.418525
H	-0.489402	-5.508424	3.249899
H	-4.163798	-5.200502	2.713466
H	-2.898848	-6.262771	3.326117
H	-3.318403	-4.799097	4.200890

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	1.728941
Cl2	C21	1.730532
O3	C14	1.405386
O3	C9	1.337446
O4	C11	1.212969
O5	C19	1.205780
N6	C9	1.332458
N6	N7	1.342540
N6	C15	1.441548
N7	C10	1.308067
C8	C11	1.450162
C8	C9	1.396828
C8	C10	1.426442
C10	C13	1.486611
C11	C12	1.503661
C12	C16	1.390921
C12	C18	1.389266
C13	H30	1.089082
C13	H32	1.088235
C13	H31	1.089060
C14	H33	1.091491
C14	C19	1.517374
C14	H34	1.092375
C15	H35	1.089055
C15	H36	1.085036
C15	H37	1.086387
C16	C17	1.398508
C17	C23	1.497544
C17	C21	1.395899
C18	H38	1.081753
C18	C22	1.380795
C19	C20	1.484815
C20	C25	1.394447
C20	C24	1.394063
C21	C22	1.384511
C22	H39	1.080827
C23	H42	1.084726
C23	H41	1.090615
C23	H40	1.089983
C24	H43	1.082647
C24	C27	1.384215
C25	H44	1.081693
C25	C28	1.380810
C26	C28	1.394316
C26	C27	1.391025
C26	C29	1.498579
C27	H45	1.083015
C28	H46	1.083227
C29	H48	1.089515
C29	H49	1.091876
C29	H47	1.089043

Total SCF energy

	Value	Units
Total Energy	-2106.06450908	Eh
Nuclear Repulsion	3144.13721221	Eh
Electronic Energy	-5250.20172129	Eh
One Electron Energy	-9138.67399278	Eh
Two Electron Energy	3888.47227150	Eh
Potential Energy	-4205.84531984	Eh
Kinetic Energy	2099.78081076	Eh
Virial Ratio	2.00299255
Dispersion correction	-0.029476002	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.73007	-5.54060	-1.81053
y	-22.34225	20.48077	-1.86148
z	12.73689	-13.03875	-0.30186
μ [Debye]			6.64487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06450908	Eh
Final Single Point Energy	-2106.09398508
Nuclear Repulsion	3144.13721221	Eh
Dispersion correction	-0.029476002	Eh

Report data

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