benazolin_ethyl_CONF3_water

Title:	benazolin_ethyl_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377931
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H10ClNO3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
benazolin_ethyl_CONF3_water
Cl	0.864944	-1.784974	1.543287
S	-2.779370	1.223232	-0.932492
O	2.990009	0.704614	0.540977
O	-1.031680	3.060782	-0.243527
O	1.592175	0.233091	-1.150006
N	-0.578701	0.888183	0.367774
C	-1.098046	-0.393781	0.210641
C	0.738522	1.213643	0.863306
C	-2.314522	-0.391254	-0.481246
C	-1.315893	1.886028	-0.216062
C	-0.604582	-1.622688	0.643298
C	-3.023501	-1.543920	-0.759298
C	1.810424	0.651295	-0.041118
C	-1.303623	-2.787980	0.363343
C	-2.501282	-2.752989	-0.333145
C	4.139446	0.210980	-0.177243
C	4.678960	1.220950	-1.160109
H	0.834682	2.301135	0.866503
H	0.867572	0.898018	1.896046
H	-3.958977	-1.502940	-1.299376
H	-0.903737	-3.734253	0.699671
H	-3.025860	-3.674443	-0.540477
H	4.870711	0.003079	0.601175
H	3.890112	-0.731298	-0.666377
H	4.941150	2.156269	-0.666384
H	5.586519	0.816971	-1.609571
H	3.977373	1.433475	-1.965131

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	C11	1.730845
S2	C10	1.759072
S2	C9	1.739618
O3	C13	1.316472
O3	C16	1.442470
O4	C10	1.208958
O5	C13	1.205056
N6	C8	1.444490
N6	C10	1.371135
N6	C7	1.392064
C7	C9	1.399474
C7	C11	1.393166
C8	H19	1.087578
C8	H18	1.091740
C8	C13	1.511023
C9	C12	1.381522
C11	C14	1.387422
C12	H20	1.080962
C12	C15	1.384257
C14	H21	1.080952
C14	C15	1.385896
C15	H22	1.080392
C16	H24	1.090554
C16	H23	1.088074
C16	C17	1.509020
C17	H25	1.089647
C17	H26	1.090357
C17	H27	1.088784

Solvation input


CPCM Dielectric	-0.02713065Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1564.14580630	Eh
Nuclear Repulsion	1488.86938065	Eh
Electronic Energy	-3053.01518695	Eh
One Electron Energy	-5107.06123820	Eh
Two Electron Energy	2054.04605125	Eh
Potential Energy	-3124.08963952	Eh
Kinetic Energy	1559.94383322	Eh
Virial Ratio	2.00269367
Dispersion correction	-0.013050803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.05373	-14.51060	0.54312
y	0.55972	-2.39040	-1.83069
z	-4.58963	5.41936	0.82973
μ [Debye]			5.29210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1564.1458063	Eh
Final Single Point Energy	-1564.1588571
CPCM Dielectric	-0.02713065	Eh
Nuclear Repulsion	1488.86938065	Eh
Dispersion correction	-0.013050803	Eh

Report data

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