etobenzanid_CONF19_water

Title:	etobenzanid_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379456
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_CONF19_water
Cl	-2.448538	-1.845655	0.321051
Cl	-5.540585	-1.925535	0.310751
O	5.095950	0.591136	0.040478
O	5.250318	-1.678271	0.554740
O	-0.715501	2.908467	-0.788317
N	-1.264765	0.802568	-0.110242
C	1.044899	1.438342	-0.216489
C	3.764901	0.818558	0.017207
C	-2.654912	0.823970	-0.135615
C	1.996431	2.101919	-0.992872
C	1.485387	0.483958	0.696107
C	-0.383439	1.801875	-0.393604
C	3.334997	1.789812	-0.888920
C	2.829372	0.170433	0.821071
C	-3.336626	-0.387798	0.062828
C	-3.414369	1.977791	-0.333506
C	5.629808	-0.393879	0.905807
C	-4.724698	-0.429780	0.061008
C	-4.796938	1.914669	-0.335427
C	-5.467341	0.720794	-0.140552
C	5.872359	-2.213836	-0.612349
C	7.303826	-2.645588	-0.374870
H	1.689351	2.857620	-1.703479
H	0.792148	-0.029296	1.351693
H	4.060988	2.297065	-1.511403
H	3.112729	-0.576334	1.548174
H	-0.851778	-0.093513	0.100811
H	-2.933407	2.928457	-0.485410
H	6.709776	-0.238429	0.852274
H	5.298483	-0.225384	1.933427
H	-5.363162	2.822445	-0.491986
H	-6.547254	0.680884	-0.142267
H	5.266079	-3.075599	-0.892639
H	5.819260	-1.503749	-1.443038
H	7.961597	-1.806856	-0.144698
H	7.689623	-3.121442	-1.277023
H	7.371048	-3.369034	0.438290

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	1.726478
Cl2	C18	1.722012
O3	C17	1.415646
O3	C8	1.350538
O4	C17	1.384530
O4	C21	1.426836
O5	C12	1.220905
N6	C9	1.390543
N6	C12	1.362220
N6	H27	1.008991
C7	C12	1.484478
C7	C11	1.392017
C7	C10	1.395893
C8	C13	1.396144
C8	C14	1.393369
C9	C16	1.395435
C9	C15	1.404456
C10	H23	1.081825
C10	C13	1.378396
C11	H24	1.083422
C11	C14	1.385716
C13	H25	1.082522
C14	H26	1.080107
C15	C18	1.388708
C16	C19	1.384011
C16	H28	1.076181
C17	H30	1.092781
C17	H29	1.092411
C18	C20	1.384184
C19	H31	1.081285
C19	C20	1.383023
C20	H32	1.080652
C21	C22	1.513904
C21	H34	1.094115
C21	H33	1.090309
C22	H37	1.090469
C22	H35	1.090465
C22	H36	1.090484

Solvation input


CPCM Dielectric	-0.03059926Eh
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	-1819.68190718	Eh
Nuclear Repulsion	1924.88018122	Eh
Electronic Energy	-3744.56208839	Eh
One Electron Energy	-6320.91980754	Eh
Two Electron Energy	2576.35771914	Eh
Potential Energy	-3634.19738145	Eh
Kinetic Energy	1814.51547428	Eh
Virial Ratio	2.00284728
Dispersion correction	-0.015688203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.61032	-47.06820	1.54212
y	2.79322	-3.77106	-0.97784
z	-2.38614	2.81193	0.42578
μ [Debye]			4.76584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68190718	Eh
Final Single Point Energy	-1819.69759538
CPCM Dielectric	-0.03059926	Eh
Nuclear Repulsion	1924.88018122	Eh
Dispersion correction	-0.015688203	Eh

Report data

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