Cadusafos_CONF161_water

Title:	Cadusafos_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386942
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_CONF161_water
S	1.586694	1.532216	-0.170153
S	-0.842121	-0.341337	-1.145595
P	-0.063146	0.524160	0.578734
O	-1.029726	1.706477	1.038402
O	0.184176	-0.399087	1.717857
C	2.681618	0.100580	-0.621837
C	-1.943217	-1.709558	-0.564463
C	3.934559	0.123293	0.242010
C	-1.120514	-2.943804	-0.212304
C	2.988411	0.180810	-2.104376
C	-2.923637	-1.269365	0.506715
C	3.682856	-0.102775	1.722259
C	-1.986885	-4.173155	0.024140
C	-1.522457	2.737246	0.154308
C	-3.024424	2.673551	0.062156
H	2.121885	-0.815142	-0.418055
H	-2.503484	-1.914709	-1.481693
H	4.468250	1.064591	0.084294
H	4.591121	-0.665033	-0.138505
H	-0.426779	-3.147862	-1.030313
H	-0.513110	-2.742783	0.671589
H	3.508938	1.104367	-2.358835
H	2.080221	0.124530	-2.702269
H	3.631332	-0.653294	-2.390263
H	-2.435043	-1.088185	1.463497
H	-3.669301	-2.049597	0.663068
H	-3.457630	-0.366801	0.214495
H	4.626140	-0.131289	2.267544
H	3.172144	-1.050739	1.898151
H	3.075849	0.690518	2.159145
H	-2.636756	-4.372097	-0.829965
H	-2.617605	-4.070922	0.906933
H	-1.361490	-5.053575	0.171985
H	-1.073200	2.645850	-0.837174
H	-1.195662	3.686422	0.577425
H	-3.490333	2.726967	1.045867
H	-3.379971	3.521978	-0.522405
H	-3.355635	1.762834	-0.435098

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	1.858079
S1	P3	2.073398
S2	P3	2.080672
S2	C7	1.849907
P3	O5	1.486995
P3	O4	1.594818
O4	C14	1.444607
C6	C10	1.516074
C6	C8	1.522041
C6	H16	1.092417
C7	C9	1.524539
C7	H17	1.094211
C7	C11	1.517371
C8	H18	1.093500
C8	H19	1.094223
C8	C12	1.518420
C9	C13	1.522435
C9	H21	1.091153
C9	H20	1.091809
C10	H22	1.090255
C10	H23	1.088785
C10	H24	1.091242
C11	H25	1.089487
C11	H26	1.090515
C11	H27	1.088652
C12	H28	1.089924
C12	H29	1.091055
C12	H30	1.090248
C13	H32	1.089763
C13	H33	1.090008
C13	H31	1.091515
C14	H35	1.089384
C14	C15	1.506139
C14	H34	1.092347
C15	H37	1.089933
C15	H38	1.089205
C15	H36	1.089776

Solvation input


CPCM Dielectric	-0.02813547Eh
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	-1683.31458340	Eh
Nuclear Repulsion	1584.59808404	Eh
Electronic Energy	-3267.91266744	Eh
One Electron Energy	-5467.36546925	Eh
Two Electron Energy	2199.45280180	Eh
Potential Energy	-3361.86549604	Eh
Kinetic Energy	1678.55091264	Eh
Virial Ratio	2.00283797
Dispersion correction	-0.018588057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.04502	1.51182	-0.53320
y	-11.51198	11.57674	0.06476
z	-2.10667	0.10887	-1.99780
μ [Debye]			5.25833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3145834	Eh
Final Single Point Energy	-1683.33317146
CPCM Dielectric	-0.02813547	Eh
Nuclear Repulsion	1584.59808404	Eh
Dispersion correction	-0.018588057	Eh

Report data

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