Cadusafos_CONF832_water

Title:	Cadusafos_CONF832_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386880
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_CONF832_water
S	1.723810	0.282306	-0.515630
S	-0.908989	-1.456665	-0.713079
P	-0.021810	-0.067324	0.546900
O	-0.912587	1.265149	0.509752
O	0.137379	-0.469969	1.971760
C	2.646370	1.299832	0.741172
C	-2.395898	-1.897996	0.310435
C	3.454250	2.357393	-0.003166
C	-3.548261	-2.126637	-0.662932
C	3.482917	0.395004	1.624178
C	-2.074007	-3.098193	1.178439
C	4.519915	1.822777	-0.946746
C	-4.838540	-2.511185	0.047983
C	-1.247973	1.946795	-0.713980
C	-0.618916	3.316145	-0.735264
H	1.897019	1.814976	1.344539
H	-2.632445	-1.033177	0.934404
H	3.926807	2.979991	0.762093
H	2.769557	3.010446	-0.548381
H	-3.708116	-1.213273	-1.239027
H	-3.277399	-2.908378	-1.378613
H	4.035981	1.000547	2.345188
H	4.203267	-0.186712	1.050447
H	2.859729	-0.300298	2.182984
H	-1.887891	-3.985025	0.571237
H	-2.908304	-3.315755	1.846836
H	-1.197905	-2.918516	1.798720
H	5.263418	1.218968	-0.426433
H	5.048073	2.648372	-1.423446
H	4.095010	1.211928	-1.745885
H	-4.780503	-3.502991	0.495208
H	-5.669796	-2.520073	-0.657192
H	-5.084798	-1.800442	0.838654
H	-2.335657	2.009719	-0.744644
H	-0.932841	1.364433	-1.582983
H	-0.933743	3.840048	-1.638069
H	-0.927299	3.913916	0.122488
H	0.470023	3.256754	-0.747151

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	1.861727
S1	P3	2.073258
S2	P3	2.074826
S2	C7	1.858293
P3	O5	1.489191
P3	O4	1.603230
O4	C14	1.440363
C6	C8	1.524842
C6	H16	1.091307
C6	C10	1.515990
C7	H17	1.092339
C7	C9	1.525667
C7	C11	1.515756
C8	H19	1.092036
C8	H18	1.093874
C8	C12	1.520460
C9	H21	1.093931
C9	C13	1.522530
C9	H20	1.091638
C10	H23	1.089250
C10	H22	1.091979
C10	H24	1.088151
C11	H25	1.090782
C11	H26	1.090935
C11	H27	1.088387
C12	H29	1.089863
C12	H30	1.091927
C12	H28	1.090004
C13	H31	1.089522
C13	H32	1.090109
C13	H33	1.091311
C14	H34	1.089934
C14	H35	1.092529
C14	C15	1.507078
C15	H38	1.090622
C15	H36	1.090251
C15	H37	1.090032

Solvation input


CPCM Dielectric	-0.02924738Eh
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	-1683.31424086	Eh
Nuclear Repulsion	1552.57557127	Eh
Electronic Energy	-3235.88981212	Eh
One Electron Energy	-5403.02377623	Eh
Two Electron Energy	2167.13396411	Eh
Potential Energy	-3361.84961676	Eh
Kinetic Energy	1678.53537591	Eh
Virial Ratio	2.00284704
Dispersion correction	-0.017501512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.91383	1.32868	-0.58515
y	4.73846	-3.49769	1.24077
z	-0.64404	-0.72663	-1.37067
μ [Debye]			4.92915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31424086	Eh
Final Single Point Energy	-1683.33174237
CPCM Dielectric	-0.02924738	Eh
Nuclear Repulsion	1552.57557127	Eh
Dispersion correction	-0.017501512	Eh

Report data

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