etobenzanid_CONF30_water

Title:	etobenzanid_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379449
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_CONF30_water
Cl	-3.613593	-0.940105	-1.338745
Cl	-3.911717	-2.096908	1.547027
O	4.476122	0.109429	-0.345474
O	3.993832	-1.504162	1.271796
O	-0.658865	2.446300	-3.207155
N	-1.688665	1.281009	-1.587751
C	0.743487	1.238432	-1.737143
C	3.239636	0.403322	-0.810288
C	-1.775080	0.738908	-0.299679
C	0.969903	-0.094836	-1.415980
C	1.794788	2.145588	-1.629222
C	-0.570503	1.712295	-2.233021
C	2.207524	-0.521557	-0.963759
C	3.025316	1.738491	-1.154057
C	-2.669833	-0.303505	-0.049585
C	-1.017918	1.241748	0.754129
C	4.743930	-1.187565	0.153520
C	-2.791047	-0.827473	1.233906
C	-1.118009	0.687161	2.016626
C	-2.006069	-0.346298	2.267396
C	4.326893	-0.775120	2.448733
C	3.494073	-1.303914	3.590705
H	0.179384	-0.827144	-1.521359
H	1.644777	3.186913	-1.883889
H	2.335316	-1.569381	-0.734635
H	3.829653	2.454376	-1.042342
H	-2.561221	1.492347	-2.057063
H	-0.350996	2.075263	0.584146
H	4.534686	-1.945586	-0.605321
H	5.816963	-1.177136	0.366822
H	-0.513105	1.078083	2.822890
H	-2.097546	-0.767686	3.258573
H	5.395751	-0.889108	2.665136
H	4.133941	0.293582	2.312426
H	3.682730	-2.362598	3.770875
H	2.428277	-1.168776	3.402480
H	3.740894	-0.760932	4.502734

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	1.719848
Cl2	C18	1.722037
O3	C8	1.353264
O3	C17	1.415242
O4	C21	1.423943
O4	C17	1.383265
O5	C12	1.222910
N6	C9	1.400168
N6	C12	1.361127
N6	H27	1.013051
C7	C12	1.482232
C7	C10	1.389969
C7	C11	1.392772
C8	C14	1.395273
C8	C13	1.394349
C9	C16	1.391637
C9	C15	1.396336
C10	H23	1.082728
C10	C13	1.385027
C11	H24	1.082458
C11	C14	1.380474
C13	H25	1.080168
C14	H26	1.082557
C15	C18	1.391612
C16	H28	1.080938
C16	C19	1.382564
C17	H30	1.094078
C17	H29	1.092803
C18	C20	1.384132
C19	C20	1.385487
C19	H31	1.081106
C20	H32	1.080911
C21	H34	1.094502
C21	H33	1.096486
C21	C22	1.509077
C22	H35	1.090351
C22	H36	1.090693
C22	H37	1.089746

Solvation input


CPCM Dielectric	-0.03650168Eh
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	-1819.67811440	Eh
Nuclear Repulsion	2033.80939378	Eh
Electronic Energy	-3853.48750818	Eh
One Electron Energy	-6538.40744531	Eh
Two Electron Energy	2684.91993713	Eh
Potential Energy	-3634.19994694	Eh
Kinetic Energy	1814.52183255	Eh
Virial Ratio	2.00284168
Dispersion correction	-0.018456368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.80089	-38.37232	1.42857
y	3.91156	-4.41471	-0.50315
z	14.85230	-12.26260	2.58970
μ [Debye]			7.62562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.6781144	Eh
Final Single Point Energy	-1819.69657077
CPCM Dielectric	-0.03650168	Eh
Nuclear Repulsion	2033.80939378	Eh
Dispersion correction	-0.018456368	Eh

Report data

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