Cadusafos_CONF176_water

Title:	Cadusafos_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386941
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_CONF176_water
S	1.506568	1.270685	-0.325672
S	-1.000076	-0.628426	-1.049268
P	-0.136112	0.367215	0.555474
O	-1.066878	1.608736	0.938914
O	0.139083	-0.459666	1.761085
C	2.691143	-0.155929	-0.418047
C	-2.288107	-1.726656	-0.298709
C	4.049962	0.320989	0.080469
C	-1.692479	-3.010791	0.259641
C	2.744722	-0.695173	-1.833012
C	-3.179252	-1.002033	0.693055
C	4.080406	0.726290	1.543789
C	-0.922375	-3.839856	-0.753212
C	-1.537823	2.582402	-0.014384
C	-2.801718	3.204696	0.517669
H	2.315548	-0.924577	0.259969
H	-2.881018	-1.972156	-1.184615
H	4.406322	1.140079	-0.550773
H	4.744887	-0.508111	-0.080764
H	-1.062459	-2.781587	1.120827
H	-2.531136	-3.600027	0.642576
H	3.099313	0.059859	-2.535211
H	1.768694	-1.044551	-2.167400
H	3.433604	-1.541096	-1.872826
H	-2.656520	-0.764931	1.619309
H	-4.016697	-1.651557	0.952374
H	-3.589810	-0.081869	0.278417
H	3.719928	-0.080237	2.184482
H	3.462772	1.603471	1.736743
H	5.097507	0.965829	1.854053
H	-0.606242	-4.785802	-0.313140
H	-0.026435	-3.325463	-1.102440
H	-1.535776	-4.070517	-1.626192
H	-1.725665	2.103700	-0.977960
H	-0.761157	3.336922	-0.154896
H	-3.145520	3.962376	-0.186435
H	-3.594967	2.464928	0.627418
H	-2.638454	3.691917	1.478719

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	2.071491
S1	C6	1.856604
S2	C7	1.851613
S2	P3	2.076760
P3	O5	1.487603
P3	O4	1.598351
O4	C14	1.441732
C6	H16	1.091603
C6	C10	1.515183
C6	C8	1.523928
C7	C9	1.521687
C7	H17	1.093912
C7	C11	1.517502
C8	H18	1.093786
C8	C12	1.518717
C8	H19	1.093766
C9	H21	1.094159
C9	H20	1.091376
C9	C13	1.518644
C10	H24	1.091664
C10	H23	1.089271
C10	H22	1.090363
C11	H25	1.089685
C11	H26	1.091074
C11	H27	1.089580
C12	H28	1.091292
C12	H30	1.090017
C12	H29	1.090023
C13	H33	1.091586
C13	H32	1.090536
C13	H31	1.090146
C14	H35	1.091904
C14	H34	1.092208
C14	C15	1.505909
C15	H38	1.089797
C15	H37	1.090204
C15	H36	1.089973

Solvation input


CPCM Dielectric	-0.02754987Eh
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	-1683.31559470	Eh
Nuclear Repulsion	1583.05426137	Eh
Electronic Energy	-3266.36985607	Eh
One Electron Energy	-5464.26997368	Eh
Two Electron Energy	2197.90011761	Eh
Potential Energy	-3361.86597282	Eh
Kinetic Energy	1678.55037813	Eh
Virial Ratio	2.00283889
Dispersion correction	-0.018202218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35810	-0.96100	-0.60290
y	-7.59649	7.65405	0.05757
z	-1.45719	-0.30898	-1.76618
μ [Debye]			4.74587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3155947	Eh
Final Single Point Energy	-1683.33379691
CPCM Dielectric	-0.02754987	Eh
Nuclear Repulsion	1583.05426137	Eh
Dispersion correction	-0.018202218	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License