sulcotrione_CONF11_octanol

Title:	sulcotrione_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376641
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_CONF11_octanol
Cl	0.540808	0.954998	1.995041
S	-4.359214	-0.012379	-0.062173
O	4.252473	-1.725302	0.380826
O	1.161775	1.324168	-1.373885
O	1.832846	-2.309718	0.388608
O	-5.032914	-1.205386	-0.565647
O	-4.743554	0.520635	1.241634
C	2.593142	-0.208737	-0.320772
C	4.565432	1.833811	-0.205899
C	5.041921	0.394014	-0.266555
C	3.413790	2.042431	-1.170802
C	3.914491	-0.553735	-0.060981
C	2.280438	1.068268	-0.965079
C	1.564757	-1.160732	0.024447
C	0.112370	-0.805533	-0.016852
C	-2.608790	-0.336133	-0.037853
C	-0.453977	0.110036	0.862693
C	-0.713660	-1.504143	-0.887770
C	-1.814919	0.353279	0.865214
C	-2.077300	-1.268099	-0.914412
C	-4.517499	1.278964	-1.272666
H	-0.285203	-2.233457	-1.562631
H	4.248940	2.071265	0.812465
H	5.388088	2.505864	-0.448218
H	5.814384	0.188580	0.476258
H	5.485450	0.178259	-1.245664
H	3.764574	1.911340	-2.201421
H	3.011020	3.054424	-1.107863
H	-2.241238	1.063271	1.561348
H	-2.704929	-1.812626	-1.606937
H	-5.575250	1.534073	-1.349449
H	-3.949916	2.151405	-0.954026
H	-4.152870	0.924497	-2.234933
H	3.418863	-2.277006	0.463708

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	1.727938
S2	O6	1.459666
S2	C16	1.780279
S2	C21	1.777052
S2	O7	1.460046
O3	H34	1.003071
O3	C12	1.296917
O4	C13	1.218201
O5	C14	1.234769
C8	C12	1.390136
C8	C14	1.443276
C8	C13	1.464123
C9	C10	1.517806
C9	H24	1.089558
C9	H23	1.092528
C9	C11	1.516852
C10	C12	1.487141
C10	H26	1.096322
C10	H25	1.091180
C11	C13	1.508576
C11	H27	1.096544
C11	H28	1.091016
C14	C15	1.495761
C15	C17	1.390185
C15	C18	1.388841
C16	C20	1.385423
C16	C19	1.386020
C17	C19	1.382511
C18	H22	1.082087
C18	C20	1.384175
C19	H29	1.081868
C20	H30	1.081674
C21	H33	1.088374
C21	H31	1.090786
C21	H32	1.088501

Solvation input


CPCM Dielectric	-0.04108347Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1775.97250973	Eh
Nuclear Repulsion	2007.07547910	Eh
Electronic Energy	-3783.04798883	Eh
One Electron Energy	-6427.95370395	Eh
Two Electron Energy	2644.90571512	Eh
Potential Energy	-3546.62701908	Eh
Kinetic Energy	1770.65450935	Eh
Virial Ratio	2.00300341
Dispersion correction	-0.018164922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26033	-7.67460	3.58574
y	7.24282	-5.68033	1.56249
z	-11.75495	10.01954	-1.73541
μ [Debye]			10.87656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1775.97250973	Eh
Final Single Point Energy	-1775.99067466
CPCM Dielectric	-0.04108347	Eh
Nuclear Repulsion	2007.0754791	Eh
Dispersion correction	-0.018164922	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License