pyroxasulfone_CONF32_gas

Title:	pyroxasulfone_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365852
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14F5N3O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyroxasulfone_CONF32_gas
S	-2.067880	0.118452	-0.556150
F	-0.896392	-2.677377	-2.387208
F	1.040437	-3.508791	-2.854134
F	0.004644	-4.103499	-1.060471
F	2.925227	0.208028	2.620257
F	0.926128	-0.558248	2.858086
O	-1.089649	2.854602	1.959387
O	-3.468715	-0.164702	-0.313619
O	-1.557971	0.299630	-1.902602
O	1.392393	0.725027	1.087982
N	-1.388611	1.614526	1.533665
N	2.447995	-0.665588	-0.488619
N	2.183441	-1.665956	-1.312153
C	-1.137547	3.808734	0.850102
C	-1.575429	2.955798	-0.355998
C	-1.647964	1.621394	0.296915
C	-1.081333	-1.128148	0.323211
C	0.263103	4.369129	0.683017
C	-2.150495	4.879640	1.207941
C	0.326355	-1.145893	-0.131032
C	0.919447	-1.957913	-1.114205
C	1.367453	-0.328917	0.242783
C	0.271807	-3.067036	-1.869337
C	3.777779	-0.106556	-0.434482
C	1.623788	0.496256	2.418393
H	-0.857616	2.963217	-1.177797
H	-2.541925	3.257454	-0.766048
H	-1.193598	-0.919092	1.386557
H	-1.595329	-2.068561	0.122180
H	0.593811	4.879157	1.588200
H	0.977532	3.577835	0.453496
H	0.286831	5.090824	-0.134142
H	-3.141811	4.451132	1.356816
H	-1.866156	5.404752	2.119841
H	-2.218652	5.615103	0.405652
H	4.396331	-0.636085	0.287832
H	4.219845	-0.199377	-1.421293
H	3.730770	0.943795	-0.161432
H	1.348240	1.395677	2.965654

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.778450
S1	O8	1.449599
S1	O9	1.451126
S1	C17	1.816745
F2	C23	1.335932
F3	C23	1.325053
F4	C23	1.341602
F5	C25	1.348172
F6	C25	1.338670
O7	C14	1.463959
O7	N11	1.344770
O10	C25	1.369625
O10	C22	1.351215
N11	C16	1.263670
N12	C22	1.347541
N12	N13	1.322472
N12	C24	1.443528
N13	C21	1.312289
C14	C18	1.517821
C14	C19	1.516889
C14	C15	1.540752
C15	C16	1.487344
C15	H26	1.091176
C15	H27	1.092361
C17	H28	1.089501
C17	H29	1.090404
C17	C20	1.479269
C18	H32	1.090484
C18	H31	1.090520
C18	H30	1.090345
C19	H34	1.090024
C19	H33	1.090179
C19	H35	1.090513
C20	C22	1.375163
C20	C21	1.406330
C21	C23	1.489905
C24	H37	1.085281
C24	H38	1.086280
C24	H36	1.088460
C25	H39	1.088292

Total SCF energy

	Value	Units
Total Energy	-1828.39314837	Eh
Nuclear Repulsion	2819.13929585	Eh
Electronic Energy	-4647.53244421	Eh
One Electron Energy	-8126.78318908	Eh
Two Electron Energy	3479.25074486	Eh
Potential Energy	-3650.80071111	Eh
Kinetic Energy	1822.40756274	Eh
Virial Ratio	2.00328444
Dispersion correction	-0.023844218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.54347	3.03251	1.48904
y	41.35744	-38.81285	2.54459
z	7.19332	-6.11728	1.07603
μ [Debye]			7.97737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.39314837	Eh
Final Single Point Energy	-1828.41699259
Nuclear Repulsion	2819.13929585	Eh
Dispersion correction	-0.023844218	Eh

Report data

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