benazolin_ethyl_CONF1_water

Title:	benazolin_ethyl_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377934
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_CONF1_water
Cl	1.196068	-1.806997	-1.042664
S	-2.938102	1.236207	0.421478
O	2.988582	1.082079	-0.223901
O	-1.229617	3.084722	-0.339953
O	1.400868	0.729646	1.323006
N	-0.571979	0.887818	-0.542084
C	-1.022158	-0.392352	-0.233249
C	0.773042	1.240657	-0.931703
C	-2.317533	-0.384358	0.296632
C	-1.436524	1.900326	-0.213690
C	-0.395701	-1.627569	-0.385659
C	-2.984367	-1.534898	0.670836
C	1.744488	0.974811	0.194595
C	-1.052788	-2.789537	-0.006870
C	-2.335129	-2.747754	0.516667
C	4.055711	0.831236	0.713706
C	4.330369	-0.645835	0.864276
H	1.066514	0.737023	-1.849367
H	0.790111	2.308086	-1.156883
H	-3.985335	-1.488356	1.076533
H	-0.551550	-3.739669	-0.127430
H	-2.825301	-3.667056	0.803007
H	4.916364	1.342262	0.287106
H	3.827368	1.297792	1.672117
H	4.564179	-1.106817	-0.095098
H	5.196055	-0.775216	1.514254
H	3.495054	-1.179939	1.314940

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	1.731352
S2	C10	1.760463
S2	C9	1.739806
O3	C13	1.316972
O3	C16	1.442496
O4	C10	1.208944
O5	C13	1.204779
N6	C8	1.444084
N6	C10	1.371296
N6	C7	1.391717
C7	C9	1.399584
C7	C11	1.393355
C8	H18	1.087143
C8	C13	1.510936
C8	H19	1.091055
C9	C12	1.381462
C11	C14	1.387593
C12	H20	1.081061
C12	C15	1.384304
C14	C15	1.385726
C14	H21	1.080983
C15	H22	1.080451
C16	H23	1.088053
C16	H24	1.090122
C16	C17	1.509916
C17	H27	1.089090
C17	H25	1.089757
C17	H26	1.090240

Solvation input


CPCM Dielectric	-0.02723320Eh
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	-1564.14620162	Eh
Nuclear Repulsion	1497.41881276	Eh
Electronic Energy	-3061.56501438	Eh
One Electron Energy	-5124.11938409	Eh
Two Electron Energy	2062.55436971	Eh
Potential Energy	-3124.08602934	Eh
Kinetic Energy	1559.93982772	Eh
Virial Ratio	2.00269650
Dispersion correction	-0.013576668	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.00646	-13.24544	0.76102
y	-3.35380	1.33698	-2.01682
z	4.55060	-5.04283	-0.49223
μ [Debye]			5.62020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1564.14620162	Eh
Final Single Point Energy	-1564.15977829
CPCM Dielectric	-0.0272332	Eh
Nuclear Repulsion	1497.41881276	Eh
Dispersion correction	-0.013576668	Eh

Report data

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