etobenzanid_CONF125_water

Title:	etobenzanid_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379461
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_CONF125_water
Cl	-2.984321	-1.631389	-0.280059
Cl	-5.986898	-0.790086	-0.132794
O	5.082978	-0.884467	-0.639990
O	5.876093	-0.357692	1.500725
O	-1.010209	0.310245	-1.805243
N	-1.055441	0.547743	0.438612
C	1.021576	-0.044034	-0.636901
C	3.758696	-0.630608	-0.565120
C	-2.414894	0.890784	0.507230
C	1.624924	-0.503999	0.530319
C	1.812260	0.098684	-1.778709
C	-0.423143	0.277370	-0.734071
C	2.979182	-0.793101	0.578592
C	3.161682	-0.181342	-1.744838
C	-3.409241	-0.034620	0.183237
C	-2.780448	2.154030	0.952518
C	5.788397	-1.317067	0.510182
C	-4.748127	0.333280	0.279514
C	-4.115434	2.500874	1.069676
C	-5.104651	1.596750	0.722788
C	6.825689	0.684532	1.299379
C	6.320627	1.826020	0.439932
H	1.047664	-0.665406	1.431702
H	1.371893	0.444806	-2.704256
H	3.394645	-1.145846	1.511246
H	3.765780	-0.057730	-2.634608
H	-0.497323	0.779802	1.247512
H	-2.006019	2.865975	1.206166
H	5.302157	-2.194392	0.944594
H	6.773053	-1.602978	0.129875
H	-4.389824	3.486242	1.419552
H	-6.148705	1.866124	0.801286
H	7.061323	1.055593	2.297719
H	7.750050	0.269855	0.881997
H	5.347141	2.179492	0.782367
H	6.241306	1.557132	-0.612588
H	7.017477	2.662028	0.512630

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	1.716063
Cl2	C18	1.722354
O3	C17	1.416917
O3	C8	1.350471
O4	C17	1.381762
O4	C21	1.424255
O5	C12	1.221940
N6	C9	1.403744
N6	H27	1.009785
N6	C12	1.359444
C7	C10	1.392120
C7	C12	1.483225
C7	C11	1.396164
C8	C14	1.396424
C8	C13	1.393601
C9	C16	1.388417
C9	C15	1.396449
C10	C13	1.385614
C10	H23	1.082484
C11	C14	1.378587
C11	H24	1.081832
C13	H25	1.080223
C14	H26	1.082546
C15	C18	1.391846
C16	C19	1.384274
C16	H28	1.082101
C17	H29	1.093088
C17	H30	1.093584
C18	C20	1.385625
C19	H31	1.081043
C19	C20	1.384313
C20	H32	1.081098
C21	H33	1.090822
C21	H34	1.095723
C21	C22	1.515497
C22	H35	1.090816
C22	H37	1.090777
C22	H36	1.089216

Solvation input


CPCM Dielectric	-0.04312553Eh
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	-1819.68088897	Eh
Nuclear Repulsion	1951.12343227	Eh
Electronic Energy	-3770.80432124	Eh
One Electron Energy	-6374.63483650	Eh
Two Electron Energy	2603.83051526	Eh
Potential Energy	-3634.20420624	Eh
Kinetic Energy	1814.52331727	Eh
Virial Ratio	2.00284238
Dispersion correction	-0.016743660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.87099	-49.57863	2.29237
y	13.99970	-12.62315	1.37654
z	7.20913	-4.67752	2.53161
μ [Debye]			9.35951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68088897	Eh
Final Single Point Energy	-1819.69763263
CPCM Dielectric	-0.04312553	Eh
Nuclear Repulsion	1951.12343227	Eh
Dispersion correction	-0.016743660	Eh

Report data

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