Cadusafos_CONF709_water

Title:	Cadusafos_CONF709_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386893
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_CONF709_water
S	1.213343	0.588352	1.505471
S	-0.802429	-0.615072	-0.984576
P	-0.600846	0.787646	0.540618
O	-0.407743	2.130278	-0.307433
O	-1.694969	0.749457	1.548491
C	2.433121	0.570218	0.113763
C	-1.645575	-2.012412	-0.116911
C	3.423623	-0.553628	0.400823
C	-2.183278	-2.916335	-1.225043
C	3.068265	1.940150	-0.028349
C	-0.702673	-2.716526	0.837558
C	4.462755	-0.710822	-0.699759
C	-3.014220	-4.071204	-0.683080
C	-1.492648	2.703411	-1.077924
C	-2.239193	3.739748	-0.277333
H	1.880330	0.318991	-0.794961
H	-2.484857	-1.577063	0.427517
H	2.868490	-1.487578	0.510735
H	3.923286	-0.369950	1.356476
H	-2.800240	-2.322425	-1.903108
H	-1.350325	-3.307029	-1.816364
H	3.650520	2.201564	0.856229
H	2.318022	2.713575	-0.183141
H	3.738196	1.958754	-0.888905
H	0.146759	-3.147835	0.306234
H	-1.224882	-3.521528	1.356178
H	-0.316394	-2.043005	1.601413
H	3.990417	-0.837995	-1.675475
H	5.078697	-1.590857	-0.514479
H	5.131848	0.147172	-0.760948
H	-3.462971	-4.628869	-1.505150
H	-3.824509	-3.712484	-0.046278
H	-2.416851	-4.773612	-0.102528
H	-2.165428	1.917686	-1.428497
H	-1.020920	3.145942	-1.953530
H	-2.992654	4.203295	-0.914828
H	-2.750721	3.298685	0.577667
H	-1.574330	4.526348	0.078880

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	1.850686
S1	P3	2.064447
S2	C7	1.848323
S2	P3	2.081939
P3	O4	1.599731
P3	O5	1.488076
O4	C14	1.448847
C6	H16	1.092919
C6	C10	1.516680
C6	C8	1.525296
C7	C11	1.515207
C7	H17	1.091020
C7	C9	1.527795
C8	H19	1.093926
C8	H18	1.092024
C8	C12	1.521771
C9	C13	1.522469
C9	H21	1.093670
C9	H20	1.092311
C10	H24	1.090738
C10	H23	1.088582
C10	H22	1.090796
C11	H25	1.090810
C11	H27	1.089182
C11	H26	1.090732
C12	H29	1.090034
C12	H28	1.091466
C12	H30	1.089763
C13	H32	1.091222
C13	H33	1.089618
C13	H31	1.090031
C14	H35	1.088599
C14	H34	1.092199
C14	C15	1.507405
C15	H36	1.090403
C15	H37	1.089597
C15	H38	1.089803

Solvation input


CPCM Dielectric	-0.02609924Eh
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	-1683.31576206	Eh
Nuclear Repulsion	1557.88069709	Eh
Electronic Energy	-3241.19645915	Eh
One Electron Energy	-5413.59957161	Eh
Two Electron Energy	2172.40311247	Eh
Potential Energy	-3361.85911009	Eh
Kinetic Energy	1678.54334803	Eh
Virial Ratio	2.00284319
Dispersion correction	-0.017239100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28173	-4.43485	0.84688
y	-9.93728	9.35307	-0.58421
z	-8.40977	6.40923	-2.00054
μ [Debye]			5.71802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31576206	Eh
Final Single Point Energy	-1683.33300116
CPCM Dielectric	-0.02609924	Eh
Nuclear Repulsion	1557.88069709	Eh
Dispersion correction	-0.017239100	Eh

Report data

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