etobenzanid_CONF17_water

Title:	etobenzanid_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379458
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_CONF17_water
Cl	-2.715763	-1.877446	0.263117
Cl	-5.777538	-1.630498	0.646438
O	4.976122	-0.201917	-0.955785
O	5.538671	-1.252780	1.052544
O	-0.585196	2.745345	-0.747804
N	-1.324796	0.632747	-0.316945
C	1.023938	1.018302	-0.643092
C	3.677212	0.136876	-0.803257
C	-2.691625	0.810121	-0.133706
C	1.444048	-0.117673	0.043874
C	1.962900	1.714957	-1.406495
C	-0.358043	1.559074	-0.570766
C	2.755905	-0.559123	-0.024102
C	3.266838	1.277741	-1.495694
C	-3.468589	-0.327367	0.142309
C	-3.339825	2.043787	-0.206913
C	5.485601	-1.363366	-0.326887
C	-4.840949	-0.222444	0.323212
C	-4.708365	2.128610	-0.015729
C	-5.473092	1.006666	0.246547
C	6.530143	-0.367276	1.572108
C	7.932334	-0.935445	1.503198
H	0.769388	-0.671312	0.685280
H	1.669629	2.602563	-1.950994
H	3.031139	-1.433041	0.547398
H	3.980734	1.817384	-2.104790
H	-1.014690	-0.327039	-0.297931
H	-2.781477	2.939668	-0.415627
H	4.861767	-2.230397	-0.557793
H	6.469502	-1.501919	-0.780840
H	-5.188798	3.095315	-0.077215
H	-6.541921	1.079383	0.388971
H	6.485667	0.604123	1.071430
H	6.248869	-0.200879	2.612051
H	8.623550	-0.238839	1.978005
H	8.275127	-1.082127	0.478798
H	8.003376	-1.887437	2.029806

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	1.727451
Cl2	C18	1.721711
O3	C8	1.351004
O3	C17	1.415643
O4	C21	1.427263
O4	C17	1.384874
O5	C12	1.220729
N6	H27	1.008819
N6	C9	1.390417
N6	C12	1.362761
C7	C12	1.485778
C7	C10	1.392427
C7	C11	1.396339
C8	C14	1.396227
C8	C13	1.392948
C9	C15	1.404897
C9	C16	1.395512
C10	H23	1.083090
C10	C13	1.385809
C11	H24	1.081819
C11	C14	1.378176
C13	H25	1.079860
C14	H26	1.082525
C15	C18	1.388203
C16	C19	1.384431
C16	H28	1.076065
C17	H30	1.092397
C17	H29	1.092808
C18	C20	1.384266
C19	C20	1.382879
C19	H31	1.081256
C20	H32	1.080726
C21	H33	1.093742
C21	H34	1.090085
C21	C22	1.514498
C22	H36	1.090146
C22	H37	1.090253
C22	H35	1.090175

Solvation input


CPCM Dielectric	-0.03011687Eh
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	-1819.68189366	Eh
Nuclear Repulsion	1918.92847609	Eh
Electronic Energy	-3738.61036975	Eh
One Electron Energy	-6308.99721473	Eh
Two Electron Energy	2570.38684498	Eh
Potential Energy	-3634.19044435	Eh
Kinetic Energy	1814.50855069	Eh
Virial Ratio	2.00285110
Dispersion correction	-0.015701821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.01778	-50.52967	1.48811
y	7.08879	-8.06295	-0.97417
z	2.16949	-1.99929	0.17019
μ [Debye]			4.54154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.68189366	Eh
Final Single Point Energy	-1819.69759548
CPCM Dielectric	-0.03011687	Eh
Nuclear Repulsion	1918.92847609	Eh
Dispersion correction	-0.015701821	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License