etobenzanid_CONF20_gas

Title:	etobenzanid_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379528
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
etobenzanid_CONF20_gas
Cl	-2.897863	-1.269790	-1.618292
Cl	-5.958882	-0.753511	-1.560521
O	4.758005	-1.425279	0.247205
O	6.422130	0.217373	0.306516
O	-0.432366	1.914946	1.649664
N	-1.321013	0.436401	0.158990
C	1.024992	0.325556	0.685053
C	3.577393	-0.792955	0.409326
C	-2.679117	0.716928	0.217634
C	1.187683	-0.973605	0.202742
C	2.163578	1.042664	1.034919
C	-0.297862	0.978004	0.894309
C	2.443710	-1.528108	0.067195
C	3.431342	0.507234	0.889977
C	-3.543460	-0.040723	-0.588634
C	-3.234875	1.698535	1.039294
C	5.911812	-0.924943	0.878731
C	-4.913739	0.181420	-0.567208
C	-4.603227	1.900765	1.051214
C	-5.453318	1.154426	0.256276
C	6.921827	0.070305	-1.010106
C	7.676362	1.326361	-1.379391
H	0.333972	-1.597383	-0.034648
H	2.055520	2.047234	1.420587
H	2.559819	-2.543249	-0.288056
H	4.288767	1.117926	1.131957
H	-1.059129	-0.242051	-0.536430
H	-2.594185	2.298473	1.662290
H	5.702337	-0.685894	1.926403
H	6.624563	-1.756845	0.829824
H	-5.013811	2.664667	1.696970
H	-6.520990	1.318267	0.266977
H	7.586028	-0.803140	-1.065727
H	6.105085	-0.101956	-1.718654
H	8.516425	1.497350	-0.706922
H	7.026991	2.200643	-1.344298
H	8.066691	1.240836	-2.393051

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	C15	1.728467
Cl2	C18	1.718456
O3	C17	1.407278
O3	C8	1.349060
O4	C21	1.415917
O4	C17	1.375769
O5	C12	1.210997
N6	C9	1.388013
N6	H27	1.006225
N6	C12	1.371447
C7	C10	1.395318
C7	C12	1.489772
C7	C11	1.390334
C8	C13	1.393822
C8	C14	1.393861
C9	C16	1.395544
C9	C15	1.403991
C10	H23	1.083640
C10	C13	1.379656
C11	H24	1.081470
C11	C14	1.383806
C13	H25	1.081756
C14	H26	1.080128
C15	C18	1.388334
C16	C19	1.383267
C16	H28	1.076352
C17	H30	1.096570
C17	H29	1.094825
C18	C20	1.384201
C19	H31	1.081261
C19	C20	1.382607
C20	H32	1.080223
C21	C22	1.511083
C21	H34	1.094889
C21	H33	1.098710
C22	H37	1.089577
C22	H36	1.089625
C22	H35	1.089568

Total SCF energy

	Value	Units
Total Energy	-1819.67205941	Eh
Nuclear Repulsion	1915.25972342	Eh
Electronic Energy	-3734.93178283	Eh
One Electron Energy	-6301.13598494	Eh
Two Electron Energy	2566.20420211	Eh
Potential Energy	-3634.24731657	Eh
Kinetic Energy	1814.57525716	Eh
Virial Ratio	2.00280881
Dispersion correction	-0.015581233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.05257	-51.77519	1.27739
y	8.29403	-8.70392	-0.40989
z	5.94705	-6.22734	-0.28029
μ [Debye]			3.48355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67205941	Eh
Final Single Point Energy	-1819.68764065
Nuclear Repulsion	1915.25972342	Eh
Dispersion correction	-0.015581233	Eh

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