sulcotrione_CONF5_water

Title:	sulcotrione_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376631
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_CONF5_water
Cl	0.583174	-0.863107	2.022858
S	-4.302176	-0.144106	-0.153815
O	1.200209	-1.355671	-1.324766
O	4.264898	1.739308	0.406240
O	1.840584	2.348240	0.311293
O	-4.786441	0.103793	-1.510344
O	-4.476225	-1.478308	0.417494
C	2.612505	0.218492	-0.304919
C	4.746547	-1.550955	-1.081637
C	3.379227	-2.143759	-0.782313
C	5.053977	-0.409024	-0.130984
C	2.296327	-1.104108	-0.850091
C	3.929762	0.557429	-0.019237
C	1.581665	1.185193	-0.016564
C	0.133623	0.812634	-0.056344
C	-2.568810	0.251966	-0.106322
C	-0.419507	-0.085556	0.849801
C	-0.698541	1.455144	-0.963122
C	-1.769957	-0.378290	0.835038
C	-2.052964	1.170574	-1.005934
C	-5.037038	1.041921	0.942428
H	5.514083	-2.318053	-0.989174
H	4.776915	-1.191683	-2.112276
H	3.368494	-2.552639	0.234964
H	3.137877	-2.959159	-1.463704
H	5.959707	0.124897	-0.421834
H	5.231544	-0.796750	0.879449
H	-2.181229	-1.085900	1.542233
H	-2.683151	1.663693	-1.733185
H	-6.110561	0.852181	0.963111
H	-4.621083	0.920174	1.940432
H	-4.845928	2.047735	0.574148
H	3.435648	2.295458	0.463450
H	-0.280418	2.168046	-1.661251

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	1.728010
S2	C16	1.778675
S2	O6	1.461553
S2	O7	1.461774
S2	C21	1.774382
O3	C12	1.220686
O4	H33	1.000116
O4	C13	1.300071
O5	C14	1.235802
C8	C14	1.442321
C8	C13	1.389841
C8	C12	1.465077
C9	C11	1.517320
C9	H23	1.091886
C9	H22	1.089082
C9	C10	1.520058
C10	C12	1.502711
C10	H24	1.096426
C10	H25	1.089688
C11	C13	1.486734
C11	H26	1.090877
C11	H27	1.096739
C14	C15	1.495730
C15	C18	1.388367
C15	C17	1.390610
C16	C19	1.386199
C16	C20	1.385366
C17	C19	1.381892
C18	H34	1.081869
C18	C20	1.384657
C19	H28	1.081657
C20	H29	1.081294
C21	H32	1.088033
C21	H31	1.088050
C21	H30	1.090358

Solvation input


CPCM Dielectric	-0.05244238Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1775.97031756	Eh
Nuclear Repulsion	2007.92693015	Eh
Electronic Energy	-3783.89724771	Eh
One Electron Energy	-6429.90118927	Eh
Two Electron Energy	2646.00394156	Eh
Potential Energy	-3546.61928981	Eh
Kinetic Energy	1770.64897225	Eh
Virial Ratio	2.00300531
Dispersion correction	-0.018184531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.46617	-6.43833	3.02784
y	0.47080	0.89908	1.36989
z	-4.59067	5.86435	1.27368
μ [Debye]			9.04632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1775.97031756	Eh
Final Single Point Energy	-1775.98850209
CPCM Dielectric	-0.05244238	Eh
Nuclear Repulsion	2007.92693015	Eh
Dispersion correction	-0.018184531	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License