sulcotrione_CONF13_octanol

Title:	sulcotrione_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376640
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_CONF13_octanol
Cl	0.573714	0.997488	1.926160
S	-4.329270	0.099022	-0.146016
O	4.252187	-1.769180	0.369184
O	1.194084	1.289045	-1.418642
O	1.822852	-2.345977	0.350571
O	-4.506624	1.499642	0.225855
O	-4.854060	-0.369735	-1.424363
C	2.601254	-0.241801	-0.330560
C	4.561250	1.798297	-0.135102
C	5.045531	0.362848	-0.238443
C	3.425687	2.034338	-1.112536
C	3.918529	-0.591207	-0.061160
C	2.299730	1.040465	-0.971120
C	1.565086	-1.190313	0.001482
C	0.118338	-0.813726	-0.037975
C	-2.588543	-0.269671	-0.100719
C	-0.430806	0.143502	0.809297
C	-0.719775	-1.517032	-0.892859
C	-1.782290	0.430753	0.783563
C	-2.076151	-1.243334	-0.941375
C	-5.002105	-0.916689	1.147077
H	-0.304400	-2.272961	-1.546431
H	4.225482	1.998099	0.885618
H	5.384520	2.482931	-0.338265
H	5.818508	0.137839	0.498307
H	5.489908	0.179740	-1.223985
H	3.797016	1.952751	-2.141026
H	3.008581	3.038040	-1.013985
H	-2.190201	1.187844	1.440415
H	-2.711799	-1.786197	-1.627538
H	-6.078221	-0.741061	1.178445
H	-4.806888	-1.964746	0.928259
H	-4.556985	-0.640788	2.101113
H	3.419522	-2.321843	0.435217

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	1.727928
S2	C16	1.779920
S2	O6	1.459959
S2	O7	1.459215
S2	C21	1.776644
O3	H34	1.001563
O3	C12	1.297746
O4	C13	1.218409
O5	C14	1.234450
C8	C12	1.389199
C8	C14	1.443458
C8	C13	1.464732
C9	C10	1.518460
C9	H24	1.089850
C9	H23	1.092946
C9	C11	1.516772
C10	C12	1.487207
C10	H26	1.096491
C10	H25	1.091294
C11	C13	1.508496
C11	H27	1.096510
C11	H28	1.091379
C14	C15	1.495478
C15	C18	1.388488
C15	C17	1.391300
C16	C19	1.386576
C16	C20	1.384654
C17	C19	1.381913
C18	H22	1.082184
C18	C20	1.384565
C19	H29	1.082143
C20	H30	1.081466
C21	H33	1.088319
C21	H32	1.088308
C21	H31	1.090805

Solvation input


CPCM Dielectric	-0.04239064Eh
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	-1775.97205726	Eh
Nuclear Repulsion	2008.61418820	Eh
Electronic Energy	-3784.58624545	Eh
One Electron Energy	-6431.19886462	Eh
Two Electron Energy	2646.61261917	Eh
Potential Energy	-3546.62663805	Eh
Kinetic Energy	1770.65458079	Eh
Virial Ratio	2.00300311
Dispersion correction	-0.018204542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.50178	-6.56234	2.93944
y	-0.22646	-0.88968	-1.11614
z	-3.26654	4.51123	1.24469
μ [Debye]			8.59539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1775.97205726	Eh
Final Single Point Energy	-1775.9902618
CPCM Dielectric	-0.04239064	Eh
Nuclear Repulsion	2008.6141882	Eh
Dispersion correction	-0.018204542	Eh

Report data

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