Cadusafos_CONF330_gas

Title:	Cadusafos_CONF330_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387137
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF330_gas
S	1.672838	-0.282643	-0.576641
S	-1.493280	-0.730497	-1.140706
P	-0.199416	0.431723	-0.013121
O	-0.371439	1.834319	-0.774852
O	-0.415532	0.459742	1.452786
C	2.679716	-0.004476	0.945263
C	-1.362401	-2.326524	-0.219782
C	3.493073	1.280269	0.861448
C	-2.730464	-2.707868	0.334717
C	3.564513	-1.229630	1.121290
C	-0.777741	-3.380943	-1.142960
C	2.666925	2.549479	0.738057
C	-3.299233	-1.720589	1.341910
C	-1.111845	2.902911	-0.166080
C	-2.598556	2.630780	-0.103004
H	1.972132	0.055996	1.773929
H	-0.679790	-2.158624	0.616758
H	4.198293	1.210222	0.028729
H	4.100254	1.331073	1.771091
H	-3.431117	-2.849220	-0.493621
H	-2.620777	-3.689404	0.806980
H	4.169607	-1.121677	2.022912
H	4.247102	-1.356693	0.279924
H	2.973464	-2.138555	1.218334
H	-1.408135	-3.538517	-2.018837
H	-0.692599	-4.333639	-0.616433
H	0.214858	-3.092466	-1.485678
H	3.302377	3.431299	0.817193
H	1.915601	2.609899	1.527234
H	2.154634	2.599496	-0.221526
H	-3.524538	-0.762133	0.875828
H	-2.596275	-1.529167	2.152717
H	-4.221764	-2.104576	1.777002
H	-0.904926	3.771694	-0.790058
H	-0.715411	3.105434	0.830715
H	-3.005120	2.402901	-1.087562
H	-2.827186	1.803139	0.567293
H	-3.110010	3.515495	0.277465

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	C6	1.845907
S1	P3	2.081636
S2	C7	1.847304
S2	P3	2.072749
P3	O5	1.482017
P3	O4	1.605335
O4	C14	1.435511
C6	C10	1.521464
C6	H16	1.091338
C6	C8	1.522874
C7	H17	1.092679
C7	C9	1.524627
C7	C11	1.518514
C8	H19	1.094852
C8	C12	1.519421
C8	H18	1.093464
C9	H21	1.094750
C9	C13	1.520742
C9	H20	1.094093
C10	H22	1.091199
C10	H24	1.088532
C10	H23	1.090857
C11	H26	1.091838
C11	H25	1.090590
C11	H27	1.089003
C12	H28	1.089802
C12	H30	1.088918
C12	H29	1.091301
C13	H32	1.090046
C13	H33	1.089869
C13	H31	1.089327
C14	C15	1.512727
C14	H34	1.089471
C14	H35	1.091685
C15	H37	1.089293
C15	H38	1.090441
C15	H36	1.089301

Total SCF energy

	Value	Units
Total Energy	-1683.30769020	Eh
Nuclear Repulsion	1593.03061689	Eh
Electronic Energy	-3276.33830709	Eh
One Electron Energy	-5483.53751452	Eh
Two Electron Energy	2207.19920742	Eh
Potential Energy	-3361.88979232	Eh
Kinetic Energy	1678.58210211	Eh
Virial Ratio	2.00281523
Dispersion correction	-0.018914641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25311	-0.07155	0.18156
y	-2.26935	2.22001	-0.04935
z	9.22964	-9.08068	0.14895
μ [Debye]			0.60995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3076902	Eh
Final Single Point Energy	-1683.32660484
Nuclear Repulsion	1593.03061689	Eh
Dispersion correction	-0.018914641	Eh

Report data

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