Cadusafos_CONF571_water

Title:	Cadusafos_CONF571_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386905
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_CONF571_water
S	1.305933	0.549973	1.350263
S	-0.702793	-0.566325	-1.145196
P	-0.547345	0.742785	0.462661
O	-0.463571	2.150187	-0.289969
O	-1.606971	0.582550	1.496212
C	2.492117	0.794421	-0.051637
C	-1.063191	-2.147267	-0.252357
C	3.615005	-0.227970	0.082801
C	-2.570812	-2.332785	-0.132041
C	3.006006	2.221268	-0.045427
C	-0.370407	-3.261299	-1.018224
C	3.186248	-1.667948	-0.137772
C	-2.952489	-3.563072	0.679047
C	-1.632003	2.730003	-0.921464
C	-2.268302	3.755323	-0.018790
H	1.942180	0.595194	-0.974409
H	-0.614222	-2.066841	0.740982
H	4.101186	-0.116365	1.056335
H	4.370333	0.041109	-0.661221
H	-3.003077	-1.447570	0.336176
H	-3.003253	-2.399268	-1.134014
H	2.198253	2.946391	-0.126317
H	3.675237	2.369502	-0.895104
H	3.568406	2.436832	0.863802
H	-0.519009	-4.212905	-0.507362
H	0.703129	-3.091183	-1.087719
H	-0.768895	-3.362301	-2.029280
H	2.450351	-1.993096	0.598478
H	4.042804	-2.338540	-0.064972
H	2.747821	-1.799544	-1.128159
H	-2.643595	-4.490579	0.197065
H	-4.034016	-3.609995	0.807392
H	-2.503537	-3.536893	1.673567
H	-2.345254	1.949490	-1.195452
H	-1.271007	3.182732	-1.843349
H	-3.104947	4.220310	-0.540852
H	-2.652381	3.301660	0.894504
H	-1.563329	4.541858	0.250002

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	2.063893
S1	C6	1.852596
S2	P3	2.079216
S2	C7	1.851061
P3	O4	1.598202
P3	O5	1.488862
O4	C14	1.449209
C6	C10	1.516579
C6	H16	1.092534
C6	C8	1.524544
C7	C9	1.523750
C7	H17	1.093053
C7	C11	1.519069
C8	H19	1.093843
C8	C12	1.518559
C8	H18	1.093890
C9	H20	1.090727
C9	H21	1.093332
C9	C13	1.522218
C10	H24	1.090623
C10	H22	1.088490
C10	H23	1.091693
C11	H26	1.089150
C11	H25	1.090237
C11	H27	1.091434
C12	H29	1.090267
C12	H28	1.090564
C12	H30	1.091056
C13	H31	1.089950
C13	H33	1.091473
C13	H32	1.090126
C14	H35	1.088648
C14	H34	1.092244
C14	C15	1.506976
C15	H36	1.090292
C15	H37	1.089694
C15	H38	1.089896

Solvation input


CPCM Dielectric	-0.02631908Eh
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	-1683.31717598	Eh
Nuclear Repulsion	1577.28092121	Eh
Electronic Energy	-3260.59809720	Eh
One Electron Energy	-5452.45665075	Eh
Two Electron Energy	2191.85855356	Eh
Potential Energy	-3361.85627753	Eh
Kinetic Energy	1678.53910154	Eh
Virial Ratio	2.00284657
Dispersion correction	-0.018347887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.99331	-1.93806	1.05526
y	-9.93320	9.61240	-0.32080
z	-5.91434	3.99225	-1.92209
μ [Debye]			5.63276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31717598	Eh
Final Single Point Energy	-1683.33552387
CPCM Dielectric	-0.02631908	Eh
Nuclear Repulsion	1577.28092121	Eh
Dispersion correction	-0.018347887	Eh

Report data

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