Cadusafos_CONF968_gas

Title:	Cadusafos_CONF968_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387062
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_CONF968_gas
S	1.520776	1.442096	-0.930348
S	-0.538723	-1.066315	-1.234924
P	-0.174055	0.608606	-0.065671
O	-1.285874	1.666811	-0.534751
O	-0.103527	0.323027	1.386529
C	2.795427	0.255344	-0.322176
C	-1.364643	-2.169808	-0.008259
C	3.285835	0.657561	1.063004
C	-2.803442	-1.731970	0.239726
C	3.888489	0.213955	-1.378392
C	-1.245847	-3.582491	-0.562034
C	4.253196	-0.353670	1.665333
C	-3.509463	-2.580534	1.290441
C	-1.457563	2.881657	0.213332
C	-2.487272	2.715220	1.307609
H	2.312507	-0.725277	-0.274687
H	-0.790977	-2.088358	0.916453
H	2.423753	0.763753	1.721484
H	3.758762	1.641777	1.002864
H	-2.806311	-0.691379	0.568985
H	-3.355151	-1.758514	-0.703568
H	4.370848	1.186429	-1.489927
H	3.489814	-0.080564	-2.347991
H	4.656990	-0.507949	-1.101671
H	-1.809767	-3.697859	-1.489226
H	-1.636386	-4.303449	0.156591
H	-0.207870	-3.847502	-0.759982
H	5.189240	-0.419881	1.110072
H	3.812299	-1.351757	1.697689
H	4.504388	-0.076678	2.689111
H	-3.657595	-3.609387	0.962337
H	-4.493712	-2.170215	1.515166
H	-2.945093	-2.604893	2.224073
H	-1.776605	3.627393	-0.515262
H	-0.502394	3.219580	0.627240
H	-2.152608	2.000336	2.057649
H	-2.655131	3.672815	1.802290
H	-3.440435	2.377100	0.900707

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	1.844719
S1	P3	2.077215
S2	P3	2.074969
S2	C7	1.845142
P3	O5	1.481693
P3	O4	1.604985
O4	C14	1.436996
C6	C8	1.523484
C6	H16	1.094114
C6	C10	1.520556
C7	H17	1.091247
C7	C11	1.521990
C7	C9	1.524251
C8	H19	1.093599
C8	H18	1.089981
C8	C12	1.523541
C9	H21	1.093111
C9	H20	1.091444
C9	C13	1.523984
C10	H24	1.090098
C10	H23	1.088947
C10	H22	1.091245
C11	H25	1.091330
C11	H26	1.090286
C11	H27	1.089408
C12	H30	1.089928
C12	H29	1.091611
C12	H28	1.090356
C13	H33	1.091227
C13	H32	1.089775
C13	H31	1.090016
C14	H34	1.090302
C14	C15	1.511769
C14	H35	1.094468
C15	H36	1.088861
C15	H37	1.090814
C15	H38	1.090144

Total SCF energy

	Value	Units
Total Energy	-1683.30885332	Eh
Nuclear Repulsion	1562.35095701	Eh
Electronic Energy	-3245.65981033	Eh
One Electron Energy	-5422.10285540	Eh
Two Electron Energy	2176.44304507	Eh
Potential Energy	-3361.87848850	Eh
Kinetic Energy	1678.56963517	Eh
Virial Ratio	2.00282337
Dispersion correction	-0.017150808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.53910	-0.56164	-0.02255
y	-10.06088	9.89983	-0.16105
z	11.03783	-10.97547	0.06236
μ [Debye]			0.44271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30885332	Eh
Final Single Point Energy	-1683.32600413
Nuclear Repulsion	1562.35095701	Eh
Dispersion correction	-0.017150808	Eh

Report data

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