Cadusafos_CONF793_water

Title:	Cadusafos_CONF793_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386884
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_CONF793_water
S	1.584185	-0.216003	-0.571503
S	-1.641734	-0.525047	-0.976031
P	-0.221107	0.506222	0.132282
O	-0.275707	1.982262	-0.488847
O	-0.407231	0.442656	1.609842
C	2.769394	0.682328	0.538810
C	-2.034635	-1.946085	0.145204
C	4.002106	1.000574	-0.302797
C	-3.376862	-2.492480	-0.337149
C	3.061487	-0.157092	1.767073
C	-0.923213	-2.975370	0.140742
C	5.054982	1.780045	0.472709
C	-3.900886	-3.609566	0.554654
C	-1.018222	3.043602	0.155800
C	-2.513025	2.842376	0.110362
H	2.293217	1.621606	0.829593
H	-2.162293	-1.526586	1.144204
H	3.693699	1.580338	-1.174924
H	4.439172	0.071502	-0.680425
H	-4.106359	-1.679919	-0.356374
H	-3.280067	-2.855638	-1.364236
H	2.148444	-0.407542	2.304156
H	3.705967	0.389761	2.456768
H	3.566202	-1.086199	1.498875
H	-1.159725	-3.788030	0.828729
H	0.026126	-2.549834	0.463750
H	-0.783848	-3.401862	-0.853303
H	5.495727	1.189990	1.275936
H	4.634216	2.685374	0.913725
H	5.865252	2.082547	-0.190766
H	-3.951982	-3.293312	1.597842
H	-3.279508	-4.503323	0.505478
H	-4.906692	-3.895926	0.247467
H	-0.735010	3.940939	-0.391254
H	-0.668204	3.157137	1.182657
H	-2.994317	3.735583	0.509852
H	-2.869737	2.697994	-0.909035
H	-2.836508	1.996255	0.716288

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	1.855940
S1	P3	2.067849
S2	C7	1.852266
S2	P3	2.076067
P3	O5	1.490593
P3	O4	1.602335
O4	C14	1.446838
C6	H16	1.092494
C6	C8	1.526159
C6	C10	1.516105
C7	H17	1.090998
C7	C11	1.514829
C7	C9	1.527346
C8	C12	1.522344
C8	H18	1.091717
C8	H19	1.093986
C9	H21	1.093691
C9	C13	1.522431
C9	H20	1.092150
C10	H24	1.090829
C10	H23	1.090909
C10	H22	1.088499
C11	H27	1.090616
C11	H25	1.090725
C11	H26	1.089339
C12	H29	1.091403
C12	H28	1.089768
C12	H30	1.090066
C13	H33	1.089959
C13	H32	1.089647
C13	H31	1.091269
C14	H35	1.090797
C14	C15	1.508971
C14	H34	1.088435
C15	H36	1.090437
C15	H38	1.089820
C15	H37	1.089615

Solvation input


CPCM Dielectric	-0.02401057Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1683.31481228	Eh
Nuclear Repulsion	1546.29314951	Eh
Electronic Energy	-3229.60796179	Eh
One Electron Energy	-5390.84230624	Eh
Two Electron Energy	2161.23434445	Eh
Potential Energy	-3361.85400314	Eh
Kinetic Energy	1678.53919086	Eh
Virial Ratio	2.00284511
Dispersion correction	-0.016931618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.49680	-2.39837	0.09843
y	-4.36714	4.66362	0.29647
z	8.16203	-8.24907	-0.08704
μ [Debye]			0.82428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31481228	Eh
Final Single Point Energy	-1683.33174389
CPCM Dielectric	-0.02401057	Eh
Nuclear Repulsion	1546.29314951	Eh
Dispersion correction	-0.016931618	Eh

Report data

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