benazolin_ethyl_CONF6_water

Title:	benazolin_ethyl_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377929
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_CONF6_water
Cl	1.013626	-1.831307	1.164493
S	-2.909136	1.249000	-0.739638
O	2.977693	0.769703	0.235252
O	-1.101051	3.072946	-0.169307
O	1.477300	0.505539	-1.407414
N	-0.592594	0.884457	0.329998
C	-1.114594	-0.395317	0.170136
C	0.746308	1.206612	0.763448
C	-2.397295	-0.376532	-0.389663
C	-1.380694	1.896886	-0.152227
C	-0.566545	-1.637456	0.483791
C	-3.129977	-1.522786	-0.629860
C	1.762407	0.777517	-0.268432
C	-1.291871	-2.795999	0.244161
C	-2.563111	-2.743181	-0.304470
C	4.064456	0.373267	-0.626058
C	5.309644	0.280405	0.215970
H	0.813268	2.289662	0.877693
H	0.955930	0.789949	1.745069
H	-4.118613	-1.467935	-1.064004
H	-0.851509	-3.751874	0.491330
H	-3.107527	-3.659734	-0.480836
H	3.832188	-0.589851	-1.083480
H	4.179647	1.110590	-1.422198
H	5.208144	-0.467518	1.002582
H	6.142352	-0.018075	-0.420220
H	5.565043	1.236700	0.672111

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	1.731437
S2	C10	1.760949
S2	C9	1.739775
O3	C13	1.315553
O3	C16	1.442245
O4	C10	1.208970
O5	C13	1.205213
N6	C8	1.443718
N6	C10	1.370640
N6	C7	1.391352
C7	C9	1.399661
C7	C11	1.393430
C8	H19	1.086798
C8	H18	1.091115
C8	C13	1.510416
C9	C12	1.381454
C11	C14	1.387711
C12	H20	1.081153
C12	C15	1.384406
C14	H21	1.081068
C14	C15	1.385582
C15	H22	1.080538
C16	C17	1.506030
C16	H23	1.091228
C16	H24	1.091216
C17	H25	1.090160
C17	H26	1.089601
C17	H27	1.089859

Solvation input


CPCM Dielectric	-0.02815358Eh
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	-1564.14674306	Eh
Nuclear Repulsion	1482.76629244	Eh
Electronic Energy	-3046.91303550	Eh
One Electron Energy	-5094.75523849	Eh
Two Electron Energy	2047.84220299	Eh
Potential Energy	-3124.08671199	Eh
Kinetic Energy	1559.93996893	Eh
Virial Ratio	2.00269675
Dispersion correction	-0.012804870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.23627	-15.65139	0.58488
y	-1.55586	-0.42379	-1.97966
z	-1.11672	2.01590	0.89919
μ [Debye]			5.72309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1564.14674306	Eh
Final Single Point Energy	-1564.15954793
CPCM Dielectric	-0.02815358	Eh
Nuclear Repulsion	1482.76629244	Eh
Dispersion correction	-0.012804870	Eh

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