Cadusafos_CONF711_gas

Title:	Cadusafos_CONF711_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387102
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_CONF711_gas
S	1.433841	1.166460	-0.796090
S	-0.598814	-1.345525	-1.099984
P	-0.307475	0.381099	0.022915
O	-1.393378	1.427391	-0.531943
O	-0.326575	0.152725	1.487012
C	2.668433	-0.001750	-0.073908
C	-1.569725	-2.370566	0.086381
C	3.104799	0.436579	1.320117
C	-2.999136	-1.858123	0.218314
C	3.808552	-0.124161	-1.073352
C	-1.480771	-3.800999	-0.426097
C	3.818341	1.777781	1.383285
C	-3.817205	-2.633137	1.244052
C	-1.901086	2.464391	0.321225
C	-0.886025	3.549485	0.606191
H	2.169126	-0.971188	-0.000252
H	-1.061492	-2.293901	1.049250
H	3.763706	-0.346236	1.711078
H	2.229408	0.449616	1.970315
H	-2.974762	-0.808412	0.514951
H	-3.485015	-1.890762	-0.760363
H	4.583343	-0.778132	-0.668896
H	4.270795	0.838085	-1.294324
H	3.460763	-0.551238	-2.012564
H	-1.968423	-3.910301	-1.395959
H	-1.968565	-4.482431	0.270930
H	-0.445366	-4.123964	-0.528170
H	3.189988	2.580893	0.996645
H	4.750161	1.779074	0.816697
H	4.068457	2.026195	2.414452
H	-3.987538	-3.667450	0.945230
H	-4.795581	-2.172529	1.379240
H	-3.323495	-2.642380	2.217119
H	-2.267606	2.029322	1.253223
H	-2.756544	2.869792	-0.217906
H	-1.366957	4.355058	1.162249
H	-0.057489	3.180164	1.209429
H	-0.481487	3.969921	-0.313885

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	1.846748
S1	P3	2.078399
S2	C7	1.844136
S2	P3	2.080147
P3	O5	1.481924
P3	O4	1.606792
O4	C14	1.435629
C6	C8	1.525075
C6	H16	1.092951
C6	C10	1.521100
C7	C11	1.522066
C7	H17	1.091465
C7	C9	1.524211
C8	C12	1.520511
C8	H19	1.090521
C8	H18	1.095358
C9	H21	1.093139
C9	H20	1.091092
C9	C13	1.523818
C10	H22	1.091588
C10	H24	1.088793
C10	H23	1.090144
C11	H25	1.091047
C11	H26	1.090018
C11	H27	1.089398
C12	H30	1.089758
C12	H28	1.090553
C12	H29	1.090556
C13	H31	1.090005
C13	H33	1.091189
C13	H32	1.089796
C14	H34	1.091898
C14	C15	1.512939
C14	H35	1.089413
C15	H38	1.089476
C15	H36	1.090616
C15	H37	1.089388

Total SCF energy

	Value	Units
Total Energy	-1683.30744831	Eh
Nuclear Repulsion	1570.31137526	Eh
Electronic Energy	-3253.61882357	Eh
One Electron Energy	-5438.07127559	Eh
Two Electron Energy	2184.45245202	Eh
Potential Energy	-3361.87295000	Eh
Kinetic Energy	1678.56550169	Eh
Virial Ratio	2.00282500
Dispersion correction	-0.017601922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.65592	-1.74287	-0.08695
y	-4.28462	4.12753	-0.15709
z	9.39235	-9.30668	0.08567
μ [Debye]			0.50567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30744831	Eh
Final Single Point Energy	-1683.32505023
Nuclear Repulsion	1570.31137526	Eh
Dispersion correction	-0.017601922	Eh

Report data

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