etobenzanid_CONF78_water

Title:	etobenzanid_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379431
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_CONF78_water
Cl	-2.774178	-1.836609	-0.555000
Cl	-5.808143	-1.364010	-0.948288
O	4.852186	-1.041639	1.159157
O	6.511463	-0.758869	-0.445028
O	-0.376712	2.541655	0.853456
N	-1.245316	0.507540	0.305894
C	1.095819	0.693552	0.806495
C	3.668562	-0.401964	1.027336
C	-2.598769	0.782184	0.142781
C	1.272855	-0.656674	1.114904
C	2.230963	1.482417	0.639232
C	-0.233010	1.342840	0.670904
C	2.538385	-1.195742	1.227064
C	3.505151	0.951720	0.737219
C	-3.436700	-0.267702	-0.268368
C	-3.178630	2.031677	0.366553
C	6.094898	-0.439876	0.836270
C	-4.798522	-0.062050	-0.446378
C	-4.538066	2.216657	0.183254
C	-5.361668	1.182832	-0.223784
C	5.885591	-0.034222	-1.499494
C	6.587767	-0.354779	-2.796395
H	0.431787	-1.312206	1.303069
H	2.129966	2.534795	0.410007
H	2.658177	-2.242162	1.476147
H	4.345896	1.611491	0.578719
H	-0.973577	-0.438996	0.086998
H	-2.575230	2.864752	0.681847
H	6.070754	0.641379	1.004670
H	6.812526	-0.887291	1.521665
H	-4.962507	3.194791	0.363159
H	-6.421958	1.336723	-0.365642
H	4.827062	-0.302663	-1.580090
H	5.937663	1.041135	-1.293327
H	6.106240	0.187582	-3.609843
H	6.531564	-1.418631	-3.029308
H	7.636942	-0.059013	-2.772376

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	1.727010
Cl2	C18	1.722309
O3	C8	1.351860
O3	C17	1.417994
O4	C17	1.384560
O4	C21	1.424334
O5	C12	1.221120
N6	C9	1.390637
N6	H27	1.008805
N6	C12	1.362249
C7	C10	1.396269
C7	C12	1.485176
C7	C11	1.392421
C8	C13	1.395448
C8	C14	1.394034
C9	C16	1.395545
C9	C15	1.404789
C10	H23	1.082831
C10	C13	1.380123
C11	H24	1.081778
C11	C14	1.383761
C13	H25	1.082306
C14	H26	1.080404
C15	C18	1.388719
C16	H28	1.075879
C16	C19	1.384154
C17	H30	1.088548
C17	H29	1.094556
C18	C20	1.384346
C19	H31	1.081324
C19	C20	1.383038
C20	H32	1.080750
C21	H33	1.095007
C21	H34	1.096179
C21	C22	1.509225
C22	H36	1.090499
C22	H35	1.089826
C22	H37	1.090331

Solvation input


CPCM Dielectric	-0.03293194Eh
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	-1819.67989360	Eh
Nuclear Repulsion	1923.66088152	Eh
Electronic Energy	-3743.34077512	Eh
One Electron Energy	-6318.01976357	Eh
Two Electron Energy	2574.67898845	Eh
Potential Energy	-3634.18176828	Eh
Kinetic Energy	1814.50187468	Eh
Virial Ratio	2.00285369
Dispersion correction	-0.015996684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.91908	-47.13895	0.78013
y	10.65632	-10.45278	0.20354
z	-2.89373	2.62932	-0.26441
μ [Debye]			2.15669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.6798936	Eh
Final Single Point Energy	-1819.69589028
CPCM Dielectric	-0.03293194	Eh
Nuclear Repulsion	1923.66088152	Eh
Dispersion correction	-0.015996684	Eh

Report data

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