Cadusafos_CONF684_water

Title:	Cadusafos_CONF684_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386895
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_CONF684_water
S	1.607150	1.187273	-0.762849
S	-0.260142	-1.493390	-0.312789
P	-0.115975	0.507897	0.173215
O	-1.248303	1.154173	-0.757621
O	-0.251893	0.803618	1.627567
C	2.970563	0.950576	0.468121
C	-1.820720	-1.923876	0.600266
C	3.106671	-0.485881	0.952369
C	-2.774493	-2.622910	-0.358653
C	2.887562	1.959884	1.596994
C	-1.467153	-2.759798	1.814592
C	3.442374	-1.487767	-0.137784
C	-3.282689	-1.739987	-1.485794
C	-1.675720	2.524878	-0.581031
C	-3.181771	2.562148	-0.565172
H	3.837165	1.191064	-0.154733
H	-2.279774	-0.988245	0.926084
H	2.204064	-0.787019	1.489926
H	3.907992	-0.485979	1.696920
H	-2.302032	-3.523536	-0.761107
H	-3.622151	-2.968130	0.240689
H	2.796087	2.977548	1.220141
H	3.801203	1.905047	2.191477
H	2.047949	1.760375	2.259212
H	-2.376158	-3.012331	2.363885
H	-0.806966	-2.215942	2.489165
H	-0.976056	-3.691633	1.532339
H	2.677250	-1.524097	-0.913313
H	3.535428	-2.491464	0.277096
H	4.389659	-1.239162	-0.618994
H	-4.013782	-2.274613	-2.092361
H	-2.477318	-1.421070	-2.147746
H	-3.769088	-0.843440	-1.096876
H	-1.273625	3.102832	-1.413450
H	-1.270089	2.940829	0.342709
H	-3.583538	1.998944	0.277179
H	-3.515394	3.595405	-0.468738
H	-3.601946	2.160638	-1.487487

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	2.075314
S1	C6	1.852082
S2	P3	2.064494
S2	C7	1.858599
P3	O5	1.490324
P3	O4	1.601966
O4	C14	1.446617
C6	C10	1.516557
C6	H16	1.093975
C6	C8	1.521982
C7	H17	1.091922
C7	C9	1.522451
C7	C11	1.516035
C8	H19	1.093833
C8	H18	1.092864
C8	C12	1.518192
C9	H21	1.094035
C9	C13	1.519297
C9	H20	1.093762
C10	H24	1.087790
C10	H23	1.091401
C10	H22	1.089048
C11	H27	1.090486
C11	H25	1.091689
C11	H26	1.089346
C12	H29	1.090042
C12	H30	1.091200
C12	H28	1.090037
C13	H32	1.090188
C13	H31	1.090067
C13	H33	1.091622
C14	C15	1.506596
C14	H35	1.091260
C14	H34	1.090244
C15	H37	1.090057
C15	H36	1.090032
C15	H38	1.090148

Solvation input


CPCM Dielectric	-0.02434925Eh
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	-1683.31529660	Eh
Nuclear Repulsion	1589.38682997	Eh
Electronic Energy	-3272.70212656	Eh
One Electron Energy	-5477.21966841	Eh
Two Electron Energy	2204.51754185	Eh
Potential Energy	-3361.86510585	Eh
Kinetic Energy	1678.54980925	Eh
Virial Ratio	2.00283905
Dispersion correction	-0.018680894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.24621	5.11626	-0.12995
y	-5.51140	5.50304	-0.00835
z	4.23446	-4.53724	-0.30278
μ [Debye]			0.83776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3152966	Eh
Final Single Point Energy	-1683.33397749
CPCM Dielectric	-0.02434925	Eh
Nuclear Repulsion	1589.38682997	Eh
Dispersion correction	-0.018680894	Eh

Report data

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