Cadusafos_CONF803_gas

Title:	Cadusafos_CONF803_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387087
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_CONF803_gas
S	1.752315	-0.226435	-0.264449
S	-1.373812	-1.014477	-0.849825
P	-0.184911	0.347155	0.179422
O	-0.338250	1.682136	-0.700797
O	-0.496864	0.488180	1.620013
C	2.671869	0.876664	0.903536
C	-1.798701	-2.181524	0.516457
C	3.950773	1.339293	0.213239
C	-3.019290	-2.983713	0.074001
C	2.926053	0.139815	2.204981
C	-0.618638	-3.072212	0.857554
C	3.716222	2.245805	-0.984758
C	-4.284896	-2.162599	-0.120766
C	-1.548029	2.449783	-0.613031
C	-1.195768	3.917985	-0.624708
H	2.042624	1.749138	1.093882
H	-2.061570	-1.563546	1.376614
H	4.546719	0.469190	-0.078553
H	4.545565	1.870749	0.962697
H	-2.782793	-3.540709	-0.837560
H	-3.194442	-3.738002	0.847130
H	3.465791	0.784117	2.902427
H	3.527134	-0.754923	2.039482
H	1.989215	-0.154934	2.673258
H	-0.307093	-3.661624	-0.004922
H	-0.894905	-3.760490	1.659095
H	0.239563	-2.495603	1.198859
H	4.662000	2.583926	-1.407484
H	3.144772	3.131001	-0.700832
H	3.160369	1.736592	-1.771049
H	-4.183724	-1.443462	-0.932988
H	-4.533962	-1.604818	0.783178
H	-5.131249	-2.808048	-0.354548
H	-2.100294	2.200321	0.296129
H	-2.177237	2.189732	-1.466876
H	-0.635183	4.184691	-1.520126
H	-2.107338	4.515718	-0.608344
H	-0.601392	4.186244	0.248045

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	1.851107
S1	P3	2.068543
S2	C7	1.846417
S2	P3	2.080115
P3	O5	1.480711
P3	O4	1.606385
O4	C14	1.435462
C6	C8	1.525166
C6	H16	1.092425
C6	C10	1.517009
C7	H17	1.091269
C7	C11	1.517307
C7	C9	1.526143
C8	H19	1.094491
C8	C12	1.520518
C8	H18	1.094246
C9	H20	1.094129
C9	C13	1.521158
C9	H21	1.094239
C10	H22	1.092187
C10	H24	1.088038
C10	H23	1.090525
C11	H26	1.092025
C11	H27	1.088796
C11	H25	1.090106
C12	H28	1.089734
C12	H29	1.091211
C12	H30	1.089277
C13	H33	1.089758
C13	H32	1.090994
C13	H31	1.089540
C14	C15	1.509914
C14	H34	1.092611
C14	H35	1.092053
C15	H38	1.089469
C15	H37	1.090189
C15	H36	1.089569

Total SCF energy

	Value	Units
Total Energy	-1683.30922872	Eh
Nuclear Repulsion	1560.99489975	Eh
Electronic Energy	-3244.30412847	Eh
One Electron Energy	-5419.44549427	Eh
Two Electron Energy	2175.14136580	Eh
Potential Energy	-3361.88699277	Eh
Kinetic Energy	1678.57776405	Eh
Virial Ratio	2.00281873
Dispersion correction	-0.016954889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46696	-0.58132	-0.11436
y	2.31011	-2.12129	0.18881
z	4.34941	-4.45272	-0.10331
μ [Debye]			0.61950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30922872	Eh
Final Single Point Energy	-1683.32618361
Nuclear Repulsion	1560.99489975	Eh
Dispersion correction	-0.016954889	Eh

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