etobenzanid_CONF31_water

Title:	etobenzanid_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379448
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_CONF31_water
Cl	-3.571627	0.150417	-2.167543
Cl	-4.925408	-2.105731	-0.482039
O	3.714042	-1.518404	0.790467
O	5.748169	-0.386489	0.990874
O	0.039475	3.243248	-1.147529
N	-1.589929	1.768671	-0.700238
C	0.741183	1.158709	-0.291264
C	2.789678	-0.588241	0.460132
C	-2.163959	0.737523	0.054897
C	0.663729	-0.198811	-0.603256
C	1.865389	1.625257	0.380050
C	-0.281516	2.138997	-0.729442
C	1.677959	-1.060938	-0.239615
C	2.882088	0.768049	0.767596
C	-3.131445	-0.085276	-0.523171
C	-1.813948	0.536752	1.385552
C	4.797952	-1.164298	1.628131
C	-3.725089	-1.094782	0.226913
C	-2.390829	-0.487388	2.114008
C	-3.351558	-1.305611	1.543400
C	6.532362	-1.073891	0.020909
C	7.613354	-0.144668	-0.473675
H	-0.179434	-0.594747	-1.154410
H	1.954342	2.676265	0.622331
H	1.614606	-2.111131	-0.494013
H	3.731362	1.182858	1.290600
H	-2.224333	2.406911	-1.164100
H	-1.090591	1.191944	1.850564
H	4.443812	-0.603864	2.497029
H	5.211473	-2.121710	1.958676
H	-2.106007	-0.638987	3.145631
H	-3.813605	-2.096267	2.117556
H	6.973779	-1.970568	0.471698
H	5.910532	-1.403119	-0.817445
H	8.268947	0.177411	0.335932
H	7.193103	0.740403	-0.952221
H	8.225396	-0.661101	-1.212764

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	1.718508
Cl2	C18	1.722033
O3	C8	1.352321
O3	C17	1.414897
O4	C17	1.383472
O4	C21	1.424188
O5	C12	1.223602
N6	C12	1.360125
N6	H27	1.012416
N6	C9	1.401073
C7	C12	1.482861
C7	C10	1.395062
C7	C11	1.390025
C8	C14	1.393771
C8	C13	1.396069
C9	C16	1.390489
C9	C15	1.395417
C10	H23	1.082340
C10	C13	1.379913
C11	H24	1.082234
C11	C14	1.385162
C13	H25	1.082422
C14	H26	1.080216
C15	C18	1.390734
C16	H28	1.081091
C16	C19	1.382860
C17	H30	1.094028
C17	H29	1.092925
C18	C20	1.384598
C19	H31	1.080903
C19	C20	1.384949
C20	H32	1.080870
C21	H33	1.096398
C21	H34	1.094487
C21	C22	1.508845
C22	H35	1.090413
C22	H36	1.090398
C22	H37	1.089748

Solvation input


CPCM Dielectric	-0.03623927Eh
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	-1819.67874996	Eh
Nuclear Repulsion	1981.56166377	Eh
Electronic Energy	-3801.24041373	Eh
One Electron Energy	-6434.13866543	Eh
Two Electron Energy	2632.89825170	Eh
Potential Energy	-3634.20583972	Eh
Kinetic Energy	1814.52708976	Eh
Virial Ratio	2.00283912
Dispersion correction	-0.017678581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.06292	-51.35604	0.70689
y	0.06864	-1.84286	-1.77422
z	12.08049	-10.10192	1.97857
μ [Debye]			6.98985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67874996	Eh
Final Single Point Energy	-1819.69642854
CPCM Dielectric	-0.03623927	Eh
Nuclear Repulsion	1981.56166377	Eh
Dispersion correction	-0.017678581	Eh

Report data

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