pyroxasulfone_CONF19_gas

Title:	pyroxasulfone_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365858
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_CONF19_gas
S	-0.115390	1.586194	-1.537603
F	-2.118464	-1.530000	-0.816469
F	-1.150162	-3.349004	-1.411982
F	-1.827098	-3.110684	0.619826
F	4.099136	1.767090	-0.339344
F	4.017818	0.714641	1.541745
O	-1.734000	1.197566	1.900407
O	-0.906591	2.081068	-2.649036
O	1.075817	2.288583	-1.091933
O	3.077188	-0.144027	-0.287207
N	-0.753341	1.238922	0.995713
N	1.894067	-1.759992	0.965414
N	0.735367	-2.396437	0.963683
C	-3.029198	1.507387	1.284639
C	-2.705604	1.610893	-0.219283
C	-1.226444	1.450035	-0.161891
C	0.387890	-0.117059	-1.922792
C	-3.493806	2.831727	1.863568
C	-3.977782	0.372938	1.621082
C	0.783142	-0.907693	-0.735386
C	0.060389	-1.897869	-0.045021
C	1.965489	-0.849626	-0.029265
C	-1.260897	-2.482090	-0.400319
C	2.885571	-2.090919	1.964262
C	3.315743	1.016931	0.426478
H	-2.992151	2.572077	-0.648949
H	-3.184682	0.835409	-0.818617
H	-0.431473	-0.572771	-2.475060
H	1.221046	0.025115	-2.616322
H	-2.786638	3.632367	1.644175
H	-4.458540	3.108910	1.437141
H	-3.611344	2.767968	2.945468
H	-3.614324	-0.579290	1.238152
H	-4.110766	0.278639	2.698970
H	-4.957052	0.562220	1.180156
H	2.722972	-3.123403	2.255917
H	3.883712	-1.986173	1.550163
H	2.789520	-1.451516	2.839327
H	2.404325	1.543645	0.707904

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	O9	1.452910
S1	C17	1.817342
S1	C16	1.773574
S1	O8	1.451269
F2	C23	1.347248
F3	C23	1.336886
F4	C23	1.325296
F5	C25	1.327752
F6	C25	1.352076
O7	N11	1.334868
O7	C14	1.467207
O10	C25	1.383502
O10	C22	1.341745
N11	C16	1.268244
N12	C24	1.445784
N12	C22	1.350279
N12	N13	1.321987
N13	C21	1.312116
C14	C18	1.518188
C14	C15	1.541820
C14	C19	1.516569
C15	C16	1.488987
C15	H26	1.091145
C15	H27	1.090914
C17	H28	1.088131
C17	H29	1.093319
C17	C20	1.480290
C18	H30	1.090525
C18	H31	1.090588
C18	H32	1.090132
C19	H33	1.088795
C19	H35	1.090510
C19	H34	1.090147
C20	C22	1.378377
C20	C21	1.406920
C21	C23	1.487732
C24	H37	1.085696
C24	H38	1.088026
C24	H36	1.085138
C25	H39	1.089638

Total SCF energy

	Value	Units
Total Energy	-1828.39571184	Eh
Nuclear Repulsion	2839.00241961	Eh
Electronic Energy	-4667.39813145	Eh
One Electron Energy	-8166.37852274	Eh
Two Electron Energy	3498.98039129	Eh
Potential Energy	-3650.76549737	Eh
Kinetic Energy	1822.36978553	Eh
Virial Ratio	2.00330664
Dispersion correction	-0.024472509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.07664	18.18596	-0.89068
y	12.15202	-12.63216	-0.48013
z	11.48050	-10.67965	0.80085
μ [Debye]			3.27999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1828.39571184	Eh
Final Single Point Energy	-1828.42018435
Nuclear Repulsion	2839.00241961	Eh
Dispersion correction	-0.024472509	Eh

Report data

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