sulcotrione_CONF3_gas

Title:	sulcotrione_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376646
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_CONF3_gas
Cl	0.540714	-1.017681	1.945185
S	-4.352770	-0.097930	-0.145986
O	1.193191	-1.377303	-1.312131
O	4.220025	1.776588	0.375719
O	1.806819	2.317928	0.350229
O	-4.867563	0.360754	-1.424987
O	-4.548338	-1.464317	0.308349
C	2.596375	0.209589	-0.297914
C	4.609845	-1.788867	-0.167133
C	3.468431	-2.030020	-1.138523
C	5.055188	-0.338024	-0.236493
C	2.302475	-1.086254	-0.929075
C	3.903218	0.590603	-0.046579
C	1.549005	1.157596	0.021192
C	0.104326	0.782615	-0.029024
C	-2.605956	0.253823	-0.101826
C	-0.452319	-0.168854	0.817775
C	-0.725798	1.483354	-0.892998
C	-1.805349	-0.447154	0.785347
C	-2.082197	1.214968	-0.949140
C	-4.995357	0.992774	1.118976
H	4.287102	-2.022180	0.850527
H	5.448866	-2.448554	-0.389564
H	3.090071	-3.050832	-1.078919
H	3.818989	-1.892395	-2.168061
H	5.508161	-0.123729	-1.211660
H	5.816416	-0.106263	0.510679
H	-2.222706	-1.208890	1.429861
H	-2.717809	1.739414	-1.649007
H	-6.073602	0.840355	1.154182
H	-4.557143	0.742109	2.082173
H	-4.778172	2.026593	0.860930
H	3.364312	2.301793	0.440603
H	-0.300413	2.235179	-1.543881

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	1.725594
S2	C16	1.782425
S2	O6	1.453013
S2	O7	1.453162
S2	C21	1.789604
O3	C12	1.209112
O4	H33	1.006129
O4	C13	1.298177
O5	C14	1.233330
C8	C13	1.384261
C8	C14	1.448285
C8	C12	1.471037
C9	H23	1.090238
C9	C11	1.519239
C9	H22	1.092808
C9	C10	1.518084
C10	H25	1.096257
C10	C12	1.514601
C10	H24	1.090305
C11	H26	1.096384
C11	C13	1.491794
C11	H27	1.091534
C14	C15	1.493395
C15	C18	1.388017
C15	C17	1.390042
C16	C19	1.385430
C16	C20	1.384220
C17	C19	1.381735
C18	H34	1.081592
C18	C20	1.383836
C19	H28	1.081585
C20	H29	1.081138
C21	H31	1.087480
C21	H32	1.087446
C21	H30	1.089534

Total SCF energy

	Value	Units
Total Energy	-1775.94193603	Eh
Nuclear Repulsion	2007.91663201	Eh
Electronic Energy	-3783.85856804	Eh
One Electron Energy	-6429.30597821	Eh
Two Electron Energy	2645.44741017	Eh
Potential Energy	-3546.66423301	Eh
Kinetic Energy	1770.72229698	Eh
Virial Ratio	2.00294775
Dispersion correction	-0.018107576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.84084	-7.69361	2.14722
y	0.63274	0.06747	0.70020
z	-3.68956	4.39689	0.70733
μ [Debye]			6.01562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1775.94193603	Eh
Final Single Point Energy	-1775.96004361
Nuclear Repulsion	2007.91663201	Eh
Dispersion correction	-0.018107576	Eh

Report data

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