sulcotrione_CONF4_octanol

Title:	sulcotrione_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376637
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_CONF4_octanol
Cl	0.403210	-0.784277	2.236866
S	-4.359446	0.054180	-0.190239
O	1.135824	-1.494852	-1.062190
O	4.259275	1.652214	0.481360
O	1.850778	2.214072	0.568354
O	-4.839977	-0.310465	1.139390
O	-4.973899	1.182991	-0.882980
C	2.599295	0.129921	-0.203166
C	4.711586	-1.487872	-1.287544
C	3.407942	-2.167866	-0.906479
C	5.067547	-0.421315	-0.268355
C	2.273378	-1.188497	-0.754772
C	3.927127	0.492626	0.007982
C	1.577309	1.082382	0.153821
C	0.119320	0.762773	0.045812
C	-2.607158	0.350969	-0.087092
C	-0.520756	-0.040308	0.980796
C	-0.633309	1.381415	-0.942445
C	-1.885252	-0.254916	0.930352
C	-2.000146	1.173297	-1.022465
C	-4.472336	-1.374830	-1.237327
H	5.515255	-2.221457	-1.345656
H	4.621172	-1.036608	-2.278423
H	3.524879	-2.676434	0.058333
H	3.122200	-2.927533	-1.634486
H	5.929923	0.169211	-0.582525
H	5.340973	-0.886750	0.686695
H	-2.367755	-0.879586	1.670358
H	-2.572013	1.655522	-1.803589
H	-4.016925	-1.160250	-2.202119
H	-3.971475	-2.217032	-0.764173
H	-5.530697	-1.602056	-1.370972
H	3.413153	2.172866	0.641785
H	-0.147377	2.025395	-1.663653

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	1.727691
S2	O7	1.460019
S2	C16	1.780235
S2	C21	1.775164
S2	O6	1.460065
O3	C12	1.217534
O4	H33	1.006348
O4	C13	1.295783
O5	C14	1.235858
C8	C14	1.441901
C8	C13	1.392579
C8	C12	1.465850
C9	C11	1.517563
C9	C10	1.518911
C9	H22	1.089682
C9	H23	1.092545
C10	H24	1.096895
C10	C12	1.506457
C10	H25	1.090292
C11	C13	1.487349
C11	H26	1.091383
C11	H27	1.097047
C14	C15	1.496512
C15	C17	1.388824
C15	C18	1.387739
C16	C20	1.385500
C16	C19	1.386880
C17	C19	1.382190
C18	H34	1.082119
C18	C20	1.384904
C19	H28	1.081957
C20	H29	1.081539
C21	H30	1.088240
C21	H32	1.090697
C21	H31	1.088136

Solvation input


CPCM Dielectric	-0.04127457Eh
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	-1775.97258097	Eh
Nuclear Repulsion	2002.51404078	Eh
Electronic Energy	-3778.48662174	Eh
One Electron Energy	-6418.84209541	Eh
Two Electron Energy	2640.35547367	Eh
Potential Energy	-3546.62416917	Eh
Kinetic Energy	1770.65158821	Eh
Virial Ratio	2.00300510
Dispersion correction	-0.018039854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.10015	-8.34552	3.75463
y	-7.80712	6.05521	-1.75191
z	-13.30142	11.66150	-1.63991
μ [Debye]			11.32619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1775.97258097	Eh
Final Single Point Energy	-1775.99062082
CPCM Dielectric	-0.04127457	Eh
Nuclear Repulsion	2002.51404078	Eh
Dispersion correction	-0.018039854	Eh

Report data

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