sulcotrione_CONF7_gas

Title:	sulcotrione_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376643
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_CONF7_gas
Cl	-0.387981	0.897831	-2.208023
S	4.351304	-0.050588	0.215081
O	-1.079289	1.384824	1.091021
O	-4.200339	-1.753879	-0.464597
O	-1.843059	-2.252806	-0.728620
O	4.976155	-1.182543	0.876813
O	4.839351	0.447346	-1.059123
C	-2.556142	-0.222784	0.202346
C	-4.609047	1.742594	0.387969
C	-3.381000	1.933271	1.262434
C	-5.042491	0.285982	0.401501
C	-2.218677	1.053417	0.854137
C	-3.928789	-0.642662	0.009209
C	-1.566990	-1.093930	-0.231381
C	-0.111047	-0.824550	-0.147779
C	2.608302	-0.397003	0.042819
C	0.524083	0.058636	-1.012845
C	0.645648	-1.531365	0.775636
C	1.885768	0.278031	-0.927922
C	2.008627	-1.315578	0.886653
C	4.342102	1.315427	1.369523
H	-5.423998	2.377028	0.737743
H	-4.390186	2.055816	-0.636198
H	-3.627588	1.688374	2.302708
H	-3.037173	2.968002	1.264380
H	-5.893427	0.098575	-0.254573
H	-5.363807	0.001820	1.410679
H	0.160594	-2.245896	1.426852
H	2.374400	0.959227	-1.611360
H	2.594529	-1.864309	1.610872
H	3.889235	1.003205	2.307366
H	5.381348	1.597058	1.536336
H	3.795045	2.154727	0.946230
H	-2.869167	-2.325145	-0.724976

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	1.721790
S2	O6	1.452463
S2	C16	1.785423
S2	O7	1.452489
S2	C21	1.788524
O3	C12	1.210021
O4	C13	1.238158
O5	C14	1.290912
O5	H34	1.028661
C8	C14	1.387601
C8	C13	1.448364
C8	C12	1.472210
C9	C11	1.519795
C9	H23	1.093127
C9	H22	1.090410
C9	C10	1.519588
C10	H25	1.090362
C10	H24	1.096791
C10	C12	1.513884
C11	C13	1.502200
C11	H27	1.096555
C11	H26	1.090709
C14	C15	1.483012
C15	C17	1.389873
C15	C18	1.387397
C16	C20	1.383996
C16	C19	1.385664
C17	C19	1.381858
C18	C20	1.384413
C18	H28	1.081626
C19	H29	1.081608
C20	H30	1.081148
C21	H33	1.087600
C21	H32	1.089576
C21	H31	1.087254

Total SCF energy

	Value	Units
Total Energy	-1775.94057590	Eh
Nuclear Repulsion	2007.69709298	Eh
Electronic Energy	-3783.63766888	Eh
One Electron Energy	-6428.58080338	Eh
Two Electron Energy	2644.94313450	Eh
Potential Energy	-3546.65567432	Eh
Kinetic Energy	1770.71509842	Eh
Virial Ratio	2.00295105
Dispersion correction	-0.018101875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.85146	9.65068	-2.20078
y	6.93313	-5.82950	1.10363
z	13.26230	-11.96720	1.29510
μ [Debye]			7.07091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1775.9405759	Eh
Final Single Point Energy	-1775.95867777
Nuclear Repulsion	2007.69709298	Eh
Dispersion correction	-0.018101875	Eh

Report data

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