pyroxasulfone_CONF3_gas

Title:	pyroxasulfone_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365853
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_CONF3_gas
S	-0.058423	1.753873	-0.975862
F	-1.478897	-3.432230	0.492452
F	-2.033339	-1.576259	-0.449058
F	-0.845749	-3.001385	-1.524064
F	3.820239	-0.143481	-1.476240
F	4.831084	1.174000	-0.075206
O	-2.243245	1.028668	2.063777
O	-0.664557	2.393742	-2.130311
O	1.041819	2.381027	-0.259991
O	3.082927	0.126796	0.609979
N	-1.112872	1.176428	1.369704
N	1.886010	-1.620190	1.432363
N	0.789747	-2.345090	1.266000
C	-3.402171	1.415739	1.253761
C	-2.826952	1.536262	-0.168044
C	-1.376720	1.461216	0.161973
C	0.507015	0.101360	-1.483191
C	-3.881403	2.759796	1.774321
C	-4.448762	0.331421	1.403752
C	0.912179	-0.749428	-0.341079
C	0.203342	-1.840085	0.211193
C	2.004869	-0.657980	0.500957
C	-1.038677	-2.474722	-0.307345
C	2.778304	-1.873946	2.539382
C	3.637295	0.750212	-0.482631
H	-3.095463	2.474383	-0.654067
H	-3.135036	0.726183	-0.832474
H	-0.301682	-0.342828	-2.062096
H	1.317314	0.303857	-2.189188
H	-3.103976	3.520052	1.685490
H	-4.746153	3.097010	1.201648
H	-4.174785	2.694590	2.821932
H	-4.069939	-0.633340	1.069616
H	-4.767098	0.233633	2.441691
H	-5.328217	0.576049	0.807450
H	2.412173	-2.759204	3.048517
H	3.791697	-2.053573	2.186497
H	2.785658	-1.035862	3.233774
H	3.042963	1.586430	-0.847714

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	O8	1.452440
S1	C17	1.818764
S1	O9	1.454760
S1	C16	1.765849
F2	C23	1.322985
F3	C23	1.347839
F4	C23	1.339776
F5	C25	1.348857
F6	C25	1.330685
O7	C14	1.465967
O7	N11	1.334659
O10	C25	1.374688
O10	C22	1.337897
N11	C16	1.268595
N12	C24	1.444324
N12	C22	1.344430
N12	N13	1.324745
N13	C21	1.308250
C14	C18	1.518926
C14	C15	1.538484
C14	C19	1.514462
C15	C16	1.489200
C15	H26	1.090132
C15	H27	1.092067
C17	H28	1.089231
C17	H29	1.093628
C17	C20	1.480682
C18	H30	1.090996
C18	H32	1.089869
C18	H31	1.090624
C19	H33	1.088998
C19	H35	1.090349
C19	H34	1.090054
C20	C22	1.382519
C20	C21	1.413148
C21	C23	1.488038
C24	H38	1.088402
C24	H36	1.084874
C24	H37	1.088007
C25	H39	1.088934

Total SCF energy

	Value	Units
Total Energy	-1828.39397890	Eh
Nuclear Repulsion	2825.78895081	Eh
Electronic Energy	-4654.18292971	Eh
One Electron Energy	-8139.89059499	Eh
Two Electron Energy	3485.70766528	Eh
Potential Energy	-3650.77155571	Eh
Kinetic Energy	1822.37757680	Eh
Virial Ratio	2.00330140
Dispersion correction	-0.023686351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.52359	21.76834	-0.75525
y	14.42189	-14.62935	-0.20746
z	13.04611	-12.62324	0.42287
μ [Debye]			2.26245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.3939789	Eh
Final Single Point Energy	-1828.41766526
Nuclear Repulsion	2825.78895081	Eh
Dispersion correction	-0.023686351	Eh

Report data

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