benazolin_ethyl_CONF7_water

Title:	benazolin_ethyl_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377928
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_CONF7_water
Cl	1.097189	-1.925674	-0.938181
S	-2.963557	1.310309	0.289127
O	2.979902	0.792870	-0.042492
O	-1.142498	3.072379	-0.406941
O	1.309286	0.551266	1.430063
N	-0.563670	0.847769	-0.531165
C	-1.087095	-0.407927	-0.236278
C	0.816581	1.138904	-0.841805
C	-2.406812	-0.336564	0.224158
C	-1.403856	1.899894	-0.270493
C	-0.510173	-1.671169	-0.348076
C	-3.140244	-1.452196	0.579114
C	1.715441	0.785117	0.319941
C	-1.234082	-2.798334	0.012825
C	-2.536509	-2.693375	0.474648
C	3.969739	0.444484	0.947535
C	5.326256	0.572883	0.305989
H	1.131215	0.651876	-1.761695
H	0.899917	2.211685	-1.024426
H	-4.157413	-1.357874	0.932649
H	-0.770792	-3.771100	-0.073636
H	-3.078948	-3.586136	0.750508
H	3.876855	1.108982	1.807735
H	3.788931	-0.578542	1.283648
H	5.525669	1.595788	-0.012256
H	6.087419	0.296273	1.034768
H	5.431658	-0.089021	-0.553319

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	1.731072
S2	C9	1.739648
S2	C10	1.758821
O3	C13	1.315401
O3	C16	1.442672
O4	C10	1.208986
O5	C13	1.204998
N6	C8	1.444420
N6	C7	1.392015
N6	C10	1.371433
C7	C9	1.399552
C7	C11	1.393240
C8	H18	1.087377
C8	H19	1.091400
C8	C13	1.510883
C9	C12	1.381503
C11	C14	1.387370
C12	H20	1.080979
C12	C15	1.384173
C14	C15	1.385862
C14	H21	1.080919
C15	H22	1.080445
C16	C17	1.506056
C16	H24	1.091900
C16	H23	1.090930
C17	H25	1.089670
C17	H26	1.089496
C17	H27	1.089787

Solvation input


CPCM Dielectric	-0.02768649Eh
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	-1564.14678360	Eh
Nuclear Repulsion	1483.83124307	Eh
Electronic Energy	-3047.97802668	Eh
One Electron Energy	-5096.89901979	Eh
Two Electron Energy	2048.92099312	Eh
Potential Energy	-3124.09023708	Eh
Kinetic Energy	1559.94345347	Eh
Virial Ratio	2.00269454
Dispersion correction	-0.012808030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.25285	-15.53105	0.72181
y	-0.63808	-1.34144	-1.97952
z	3.47875	-3.92910	-0.45035
μ [Debye]			5.47657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1564.1467836	Eh
Final Single Point Energy	-1564.15959163
CPCM Dielectric	-0.02768649	Eh
Nuclear Repulsion	1483.83124307	Eh
Dispersion correction	-0.012808030	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License