benzofenap_CONF73_gas

Title:	benzofenap_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377404
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_CONF73_gas
Cl	-0.670982	1.823663	-3.061826
Cl	-3.817698	3.910849	0.812700
O	3.261794	-1.571588	-0.113178
O	0.301970	-0.784728	-1.395085
O	1.489616	-1.499434	1.896009
N	4.073764	0.510119	0.178897
N	3.770804	1.821428	0.124858
C	1.959466	0.583416	-0.414026
C	3.037224	-0.265119	-0.142261
C	2.509357	1.886634	-0.206782
C	0.616913	0.244755	-0.832337
C	-0.459813	1.224312	-0.464336
C	1.866648	3.220236	-0.376153
C	2.221709	-2.517108	-0.113849
C	5.393456	0.081034	0.561722
C	-1.171266	1.951582	-1.408409
C	-2.214545	2.811195	-1.061573
C	-0.793428	1.347576	0.875585
C	1.265242	-2.335071	1.053837
C	0.084311	-3.227257	1.122206
C	-2.524224	2.882816	0.297775
C	-1.833232	2.171405	1.262783
C	-2.979645	3.626580	-2.057030
C	-0.238484	-4.131840	0.112821
C	-0.731648	-3.168244	2.250866
C	-2.158911	-4.901607	1.359782
C	-1.342202	-4.956616	0.233956
C	-1.833078	-3.994139	2.365496
C	-3.372359	-5.774504	1.468969
H	1.079183	3.393741	0.356955
H	2.620676	3.995500	-0.254246
H	1.422447	3.330137	-1.365574
H	1.682438	-2.503882	-1.060721
H	2.715149	-3.487370	-0.015481
H	5.347139	-0.632923	1.382200
H	5.922862	-0.375165	-0.274403
H	5.936487	0.962944	0.885644
H	-0.232845	0.792117	1.617118
H	-2.105304	2.264914	2.304538
H	-4.039174	3.370597	-2.032046
H	-2.901881	4.689656	-1.827787
H	-2.622969	3.475585	-3.070466
H	0.358190	-4.199150	-0.787083
H	-0.491004	-2.472514	3.043296
H	-1.576823	-5.651643	-0.562946
H	-2.452526	-3.935049	3.252124
H	-4.220688	-5.323668	0.950256
H	-3.204140	-6.754347	1.022939
H	-3.668227	-5.925187	2.506332

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	1.732176
Cl2	C21	1.730628
O3	C14	1.405626
O3	C9	1.325948
O4	C11	1.214788
O5	C19	1.207430
N6	C15	1.439533
N6	N7	1.346936
N6	C9	1.333623
N7	C10	1.305942
C8	C10	1.429583
C8	C11	1.446418
C8	C9	1.398367
C10	C13	1.490052
C11	C12	1.501431
C12	C18	1.386319
C12	C16	1.387934
C13	H31	1.088326
C13	H32	1.090113
C13	H30	1.089795
C14	H33	1.089750
C14	H34	1.092963
C14	C19	1.520348
C15	H37	1.085161
C15	H35	1.088606
C15	H36	1.089722
C16	C17	1.395586
C17	C21	1.396015
C17	C23	1.497052
C18	C22	1.381958
C18	H38	1.082894
C19	C20	1.481644
C20	C24	1.393314
C20	C25	1.393967
C21	C22	1.383769
C22	H39	1.080750
C23	H41	1.090289
C23	H40	1.090300
C23	H42	1.084928
C24	H43	1.081840
C24	C27	1.383157
C25	C28	1.381445
C25	H44	1.081617
C26	C29	1.498775
C26	C27	1.391950
C26	C28	1.393243
C27	H45	1.083126
C28	H46	1.083197
C29	H49	1.089204
C29	H47	1.091778
C29	H48	1.089648

Total SCF energy

	Value	Units
Total Energy	-2106.06712613	Eh
Nuclear Repulsion	3088.51310704	Eh
Electronic Energy	-5194.58023317	Eh
One Electron Energy	-9028.50890485	Eh
Two Electron Energy	3833.92867169	Eh
Potential Energy	-4205.84581033	Eh
Kinetic Energy	2099.77868420	Eh
Virial Ratio	2.00299481
Dispersion correction	-0.028193004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78527	-5.96628	-0.18100
y	-21.80574	20.32843	-1.47731
z	8.43828	-8.12766	0.31062
μ [Debye]			3.86462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2106.06712613	Eh
Final Single Point Energy	-2106.09531913
Nuclear Repulsion	3088.51310704	Eh
Dispersion correction	-0.028193004	Eh

Report data

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