Cadusafos_CONF837_water

Title:	Cadusafos_CONF837_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386879
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_CONF837_water
S	1.803083	-0.354736	-0.206189
S	-1.349724	-0.931142	-0.981654
P	-0.108934	0.399269	0.011255
O	-0.087259	1.667592	-0.963457
O	-0.481665	0.669749	1.428828
C	2.725692	0.684960	1.024837
C	-1.856956	-2.047097	0.407409
C	4.034494	1.135335	0.389440
C	-3.237377	-2.601997	0.077385
C	2.923705	-0.111383	2.298900
C	-0.823179	-3.135056	0.616427
C	3.858308	2.097133	-0.772752
C	-4.343797	-1.561089	0.059530
C	-1.270173	2.399826	-1.361187
C	-2.176542	2.811710	-0.225763
H	2.116991	1.567164	1.231269
H	-1.933102	-1.420852	1.297076
H	4.618353	0.263160	0.081454
H	4.614238	1.622559	1.178767
H	-3.204660	-3.146627	-0.870475
H	-3.457135	-3.348212	0.845949
H	1.971707	-0.419113	2.729139
H	3.445300	0.499645	3.038204
H	3.522573	-1.005147	2.119570
H	-0.721748	-3.762354	-0.269579
H	-1.127573	-3.771726	1.449260
H	0.156747	-2.723132	0.855779
H	4.825911	2.442427	-1.137395
H	3.286160	2.976527	-0.471847
H	3.336739	1.633319	-1.610318
H	-4.375864	-1.006300	0.998931
H	-5.315604	-2.035845	-0.076275
H	-4.217322	-0.838570	-0.747098
H	-1.817214	1.804490	-2.094453
H	-0.881608	3.278291	-1.873007
H	-2.688424	1.966128	0.232393
H	-1.638914	3.361062	0.546377
H	-2.942820	3.473255	-0.630774

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	1.856771
S1	P3	2.066788
S2	C7	1.852602
S2	P3	2.072540
P3	O5	1.490504
P3	O4	1.599743
O4	C14	1.446942
C6	C8	1.523000
C6	H16	1.091520
C6	C10	1.515456
C7	H17	1.090637
C7	C11	1.515268
C7	C9	1.523940
C8	H19	1.093859
C8	C12	1.518811
C8	H18	1.093817
C9	H20	1.093678
C9	C13	1.519202
C9	H21	1.093536
C10	H23	1.091782
C10	H22	1.089084
C10	H24	1.090695
C11	H25	1.090320
C11	H26	1.091611
C11	H27	1.089599
C12	H29	1.091435
C12	H28	1.090160
C12	H30	1.090263
C13	H31	1.091464
C13	H32	1.090067
C13	H33	1.090265
C14	H35	1.088413
C14	H34	1.091493
C14	C15	1.510080
C15	H37	1.089510
C15	H38	1.090347
C15	H36	1.089467

Solvation input


CPCM Dielectric	-0.02434138Eh
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	-1683.31409960	Eh
Nuclear Repulsion	1571.88120777	Eh
Electronic Energy	-3255.19530738	Eh
One Electron Energy	-5442.21272998	Eh
Two Electron Energy	2187.01742261	Eh
Potential Energy	-3361.86918388	Eh
Kinetic Energy	1678.55508428	Eh
Virial Ratio	2.00283519
Dispersion correction	-0.017504830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.01959	1.81077	-0.20882
y	0.57790	-0.60240	-0.02449
z	5.91379	-6.29208	-0.37829
μ [Debye]			1.10007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3140996	Eh
Final Single Point Energy	-1683.33160443
CPCM Dielectric	-0.02434138	Eh
Nuclear Repulsion	1571.88120777	Eh
Dispersion correction	-0.017504830	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License