sulcotrione_CONF12_gas

Title:	sulcotrione_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376648
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13ClO5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
sulcotrione_CONF12_gas
Cl	0.478129	-0.551463	-2.209780
S	-4.331549	0.128992	0.158332
O	4.273628	-1.628189	0.591379
O	1.141319	1.828485	0.117489
O	1.886231	-2.111969	1.016617
O	-4.740287	-0.088508	-1.219271
O	-5.007730	-0.528999	1.263141
C	2.594931	-0.013464	0.249109
C	4.695987	1.922975	-0.084237
C	5.036293	0.447136	-0.205730
C	3.339458	2.211219	-0.709043
C	3.914793	-0.431390	0.239864
C	2.244583	1.376037	-0.085959
C	1.585034	-0.990487	0.603454
C	0.127840	-0.690640	0.466965
C	-2.589531	-0.231112	0.280748
C	-0.471873	-0.491159	-0.769650
C	-0.666993	-0.711103	1.604789
C	-1.829685	-0.257661	-0.876871
C	-2.027794	-0.474729	1.523073
C	-4.370384	1.892094	0.464120
H	-0.212418	-0.907679	2.566431
H	4.686315	2.212303	0.969481
H	5.471689	2.520897	-0.563250
H	5.934899	0.189380	0.357325
H	5.247404	0.192711	-1.251318
H	3.365154	1.972239	-1.778985
H	3.068869	3.263098	-0.622908
H	-2.287893	-0.110954	-1.845420
H	-2.642179	-0.495805	2.412829
H	-3.978328	2.104865	1.455839
H	-3.785636	2.410171	-0.292251
H	-5.412744	2.203643	0.404771
H	3.436509	-2.119874	0.857298

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	C17	1.726301
S2	C16	1.783056
S2	O6	1.453328
S2	C21	1.789844
S2	O7	1.452851
O3	H34	1.006596
O3	C12	1.297942
O4	C13	1.209666
O5	C14	1.232536
C8	C12	1.384479
C8	C14	1.449147
C8	C13	1.471641
C9	C10	1.519431
C9	H24	1.090265
C9	H23	1.092761
C9	C11	1.521065
C10	H26	1.096610
C10	C12	1.492690
C10	H25	1.091312
C11	H27	1.096607
C11	H28	1.089535
C11	C13	1.511461
C14	C15	1.493972
C15	C17	1.388764
C15	C18	1.388100
C16	C19	1.384974
C16	C20	1.385016
C17	C19	1.381908
C18	C20	1.383593
C18	H22	1.081682
C19	H29	1.081464
C20	H30	1.081471
C21	H31	1.087422
C21	H33	1.089541
C21	H32	1.087396

Total SCF energy

	Value	Units
Total Energy	-1775.94263665	Eh
Nuclear Repulsion	2009.04869494	Eh
Electronic Energy	-3784.99133158	Eh
One Electron Energy	-6431.43917029	Eh
Two Electron Energy	2646.44783871	Eh
Potential Energy	-3546.65804888	Eh
Kinetic Energy	1770.71541224	Eh
Virial Ratio	2.00295204
Dispersion correction	-0.018143451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.83884	-9.22745	2.61140
y	13.29036	-11.66988	1.62048
z	5.81826	-5.57888	0.23938
μ [Debye]			7.83545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1775.94263665	Eh
Final Single Point Energy	-1775.9607801
Nuclear Repulsion	2009.04869494	Eh
Dispersion correction	-0.018143451	Eh

Report data

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