Cadusafos_CONF908_gas

Title:	Cadusafos_CONF908_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387074
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_CONF908_gas
S	1.578352	0.834737	-0.732932
S	-0.725426	-1.500779	-0.577387
P	-0.233893	0.364349	0.171576
O	-1.262313	1.312196	-0.618458
O	-0.249196	0.481584	1.647370
C	2.756460	0.353876	0.604639
C	-2.224590	-1.857429	0.449646
C	4.045892	1.126972	0.333934
C	-3.293789	-2.466692	-0.450722
C	2.943977	-1.151376	0.643414
C	-1.836896	-2.749064	1.614897
C	5.093821	0.922256	1.420493
C	-3.829599	-1.515919	-1.509621
C	-1.381011	2.697845	-0.267104
C	-2.843810	3.043309	-0.119028
H	2.316357	0.701727	1.540776
H	-2.592547	-0.903408	0.834214
H	3.810602	2.190931	0.257184
H	4.456191	0.828668	-0.635414
H	-2.906037	-3.377072	-0.917569
H	-4.113819	-2.790035	0.198255
H	3.371725	-1.516715	-0.290899
H	1.999391	-1.668437	0.805368
H	3.611542	-1.433707	1.458668
H	-1.424284	-3.697393	1.269313
H	-2.713295	-2.966674	2.229129
H	-1.095459	-2.259942	2.243835
H	5.455619	-0.104774	1.456870
H	4.696951	1.171424	2.405945
H	5.957202	1.562930	1.242596
H	-4.244668	-0.614940	-1.055135
H	-4.621363	-1.988575	-2.090346
H	-3.047749	-1.203241	-2.200447
H	-0.917780	3.283311	-1.063641
H	-0.844588	2.913740	0.659893
H	-3.295810	2.491579	0.704693
H	-2.954195	4.107873	0.088995
H	-3.398094	2.820176	-1.030422

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	1.846148
S1	P3	2.079334
S2	P3	2.069119
S2	C7	1.851888
P3	O5	1.480522
P3	O4	1.606305
O4	C14	1.434420
C6	H16	1.091349
C6	C10	1.517383
C6	C8	1.527610
C7	C11	1.517607
C7	C9	1.524812
C7	H17	1.092447
C8	H19	1.094059
C8	H18	1.092365
C8	C12	1.523376
C9	C13	1.520634
C9	H20	1.094116
C9	H21	1.094610
C10	H24	1.090868
C10	H23	1.088955
C10	H22	1.090588
C11	H25	1.090415
C11	H26	1.092113
C11	H27	1.088362
C12	H30	1.089742
C12	H29	1.091195
C12	H28	1.089501
C13	H33	1.089173
C13	H31	1.091148
C13	H32	1.089741
C14	H34	1.091707
C14	C15	1.510315
C14	H35	1.092558
C15	H37	1.090300
C15	H36	1.089599
C15	H38	1.089797

Total SCF energy

	Value	Units
Total Energy	-1683.30857555	Eh
Nuclear Repulsion	1553.37330533	Eh
Electronic Energy	-3236.68188088	Eh
One Electron Energy	-5404.17889643	Eh
Two Electron Energy	2167.49701555	Eh
Potential Energy	-3361.88074351	Eh
Kinetic Energy	1678.57216796	Eh
Virial Ratio	2.00282169
Dispersion correction	-0.017048751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15143	1.03202	-0.11941
y	-2.35043	2.54650	0.19606
z	5.93490	-5.99291	-0.05801
μ [Debye]			0.60185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30857555	Eh
Final Single Point Energy	-1683.3256243
Nuclear Repulsion	1553.37330533	Eh
Dispersion correction	-0.017048751	Eh

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