Cadusafos_CONF575_gas

Title:	Cadusafos_CONF575_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387117
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_CONF575_gas
S	1.245530	0.544235	1.319511
S	-0.661836	-0.601304	-1.229794
P	-0.587538	0.732971	0.376496
O	-0.457560	2.116024	-0.426668
O	-1.684726	0.592597	1.354444
C	2.460578	0.780260	-0.048721
C	-1.058301	-2.154232	-0.314415
C	3.597096	-0.221577	0.135918
C	-2.566393	-2.288708	-0.140592
C	2.951644	2.217165	-0.061727
C	-0.423213	-3.299697	-1.087247
C	3.189853	-1.673383	-0.054443
C	-2.964846	-3.496159	0.698167
C	-1.624237	2.716974	-1.012348
C	-2.284958	3.675084	-0.048280
H	1.942643	0.550917	-0.983526
H	-0.578495	-2.077426	0.665397
H	4.054769	-0.080923	1.119722
H	4.372410	0.036116	-0.592245
H	-2.943012	-1.384170	0.335895
H	-3.033660	-2.345356	-1.127576
H	2.130715	2.917133	-0.198174
H	3.660805	2.361841	-0.879360
H	3.459687	2.468373	0.869650
H	-0.596136	-4.245835	-0.574482
H	0.653544	-3.167432	-1.180559
H	-0.844241	-3.384488	-2.090308
H	2.450846	-1.982195	0.684511
H	4.051671	-2.333699	0.039784
H	2.756481	-1.831054	-1.043398
H	-4.041887	-3.504604	0.861997
H	-2.487077	-3.471259	1.678710
H	-2.704699	-4.441581	0.222028
H	-2.327239	1.946897	-1.342902
H	-1.269260	3.235323	-1.903034
H	-1.583635	4.436956	0.290341
H	-3.115917	4.179253	-0.542408
H	-2.673421	3.149754	0.822355

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	P3	2.070033
S1	C6	1.845023
S2	P3	2.089492
S2	C7	1.845722
P3	O4	1.604619
P3	O5	1.476451
O4	C14	1.437114
C6	C10	1.518556
C6	H16	1.093030
C6	C8	1.526251
C7	C9	1.524021
C7	C11	1.520755
C7	H17	1.093684
C8	H19	1.094413
C8	H18	1.094129
C8	C12	1.519811
C9	H20	1.089528
C9	C13	1.523227
C9	H21	1.093474
C10	H24	1.090264
C10	H22	1.087427
C10	H23	1.091954
C11	H26	1.088856
C11	H27	1.091140
C11	H25	1.089958
C12	H29	1.089783
C12	H30	1.091194
C12	H28	1.089747
C13	H33	1.090049
C13	H31	1.089463
C13	H32	1.091031
C14	H35	1.089961
C14	H34	1.093845
C14	C15	1.511276
C15	H37	1.090340
C15	H38	1.088522
C15	H36	1.089480

Total SCF energy

	Value	Units
Total Energy	-1683.30841457	Eh
Nuclear Repulsion	1581.61687679	Eh
Electronic Energy	-3264.92529136	Eh
One Electron Energy	-5460.46396919	Eh
Two Electron Energy	2195.53867783	Eh
Potential Energy	-3361.88481355	Eh
Kinetic Energy	1678.57639898	Eh
Virial Ratio	2.00281906
Dispersion correction	-0.018421823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.03307	-2.43888	0.59419
y	-9.80525	9.70544	-0.09982
z	-4.98737	3.93948	-1.04789
μ [Debye]			3.07242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30841457	Eh
Final Single Point Energy	-1683.32683639
Nuclear Repulsion	1581.61687679	Eh
Dispersion correction	-0.018421823	Eh

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