etobenzanid_CONF45_water

Title:	etobenzanid_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379442
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_CONF45_water
Cl	-2.834675	-1.899647	0.243339
Cl	-5.917333	-1.662631	0.289808
O	4.872498	-0.338329	-0.412600
O	7.127251	-0.274805	-0.179594
O	-0.627177	2.779538	-0.170095
N	-1.390180	0.633380	-0.087977
C	0.972897	1.040573	-0.217413
C	3.631093	0.163446	-0.316248
C	-2.771216	0.797996	-0.081238
C	1.290569	-0.223750	-0.721634
C	2.012026	1.854496	0.223757
C	-0.410472	1.577668	-0.163347
C	2.597999	-0.656833	-0.774757
C	3.328480	1.426667	0.192588
C	-3.570540	-0.346717	0.074819
C	-3.413355	2.028254	-0.229680
C	5.971847	0.420994	0.081535
C	-4.955768	-0.248266	0.090820
C	-4.795305	2.104844	-0.213742
C	-5.580717	0.978226	-0.051237
C	7.490186	-1.291240	0.752655
C	6.807762	-2.622962	0.517294
H	0.526405	-0.884635	-1.111497
H	1.800052	2.840060	0.616216
H	2.829952	-1.632715	-1.181154
H	4.097196	2.091210	0.562032
H	-1.071142	-0.317382	0.022746
H	-2.840588	2.930024	-0.357588
H	6.031211	1.373022	-0.454137
H	5.833348	0.610489	1.154939
H	-5.268710	3.069960	-0.330106
H	-6.659089	1.046460	-0.036486
H	8.568976	-1.408638	0.643265
H	7.304673	-0.941193	1.774219
H	6.917323	-2.947524	-0.518054
H	5.747521	-2.602376	0.764959
H	7.276580	-3.377534	1.150115

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	1.726699
Cl2	C18	1.721811
O3	C17	1.424538
O3	C8	1.342441
O4	C17	1.373784
O4	C21	1.426166
O5	C12	1.221269
N6	H27	1.008956
N6	C9	1.390829
N6	C12	1.362787
C7	C12	1.484959
C7	C10	1.397736
C7	C11	1.391722
C8	C14	1.395068
C8	C13	1.396557
C9	C15	1.404863
C9	C16	1.395676
C10	H23	1.082917
C10	C13	1.378316
C11	H24	1.081801
C11	C14	1.384579
C13	H25	1.082269
C14	H26	1.081217
C15	C18	1.388814
C16	C19	1.384163
C16	H28	1.075924
C17	H29	1.093995
C17	H30	1.098766
C18	C20	1.383844
C19	C20	1.382949
C19	H31	1.081250
C20	H32	1.080629
C21	H33	1.090659
C21	H34	1.095692
C21	C22	1.514787
C22	H35	1.090546
C22	H36	1.088978
C22	H37	1.090702

Solvation input


CPCM Dielectric	-0.03282369Eh
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	-1819.68006225	Eh
Nuclear Repulsion	1905.32018425	Eh
Electronic Energy	-3725.00024649	Eh
One Electron Energy	-6281.52222968	Eh
Two Electron Energy	2556.52198319	Eh
Potential Energy	-3634.19368889	Eh
Kinetic Energy	1814.51362664	Eh
Virial Ratio	2.00284728
Dispersion correction	-0.015493641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.56238	-49.51890	1.04348
y	4.63490	-5.23011	-0.59521
z	1.86724	-1.02972	0.83752
μ [Debye]			3.72230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68006225	Eh
Final Single Point Energy	-1819.69555589
CPCM Dielectric	-0.03282369	Eh
Nuclear Repulsion	1905.32018425	Eh
Dispersion correction	-0.015493641	Eh

Report data

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