Cadusafos_CONF21_water

Title:	Cadusafos_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386936
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_CONF21_water
S	1.281516	0.399387	-0.862330
S	-1.792201	-0.453312	-0.567849
P	-0.284705	0.482234	0.499414
O	-0.793828	1.991346	0.616702
O	-0.000323	-0.061346	1.854768
C	2.793731	0.854871	0.099537
C	-1.184301	-2.207859	-0.548276
C	3.309505	-0.285555	0.966359
C	-2.206603	-3.083623	0.163235
C	2.627002	2.156321	0.861118
C	-0.922713	-2.651479	-1.974432
C	3.566504	-1.584410	0.222468
C	-2.394759	-2.761068	1.635067
C	-1.075317	2.847873	-0.509794
C	-2.559599	3.069789	-0.652913
H	3.501131	1.016401	-0.719245
H	-0.247669	-2.220956	0.014127
H	2.625792	-0.454086	1.799628
H	4.246382	0.067541	1.407475
H	-3.162897	-3.029768	-0.364715
H	-1.860484	-4.116180	0.058941
H	3.596787	2.464446	1.255153
H	1.952382	2.047547	1.710099
H	2.257166	2.957126	0.221756
H	-1.829426	-2.620696	-2.579797
H	-0.557489	-3.680044	-1.972635
H	-0.168195	-2.029466	-2.454553
H	4.051494	-2.311378	0.874202
H	4.218139	-1.427367	-0.639210
H	2.641180	-2.034296	-0.138071
H	-1.452383	-2.830922	2.180289
H	-3.093427	-3.462017	2.091865
H	-2.792872	-1.757134	1.783829
H	-0.649940	2.431024	-1.425202
H	-0.558999	3.786291	-0.310422
H	-2.990951	3.492709	0.253995
H	-2.733907	3.774797	-1.465982
H	-3.092057	2.149797	-0.895232

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	2.077079
S1	C6	1.849175
S2	C7	1.856976
S2	P3	2.070469
P3	O5	1.487729
P3	O4	1.596991
O4	C14	1.442868
C6	H16	1.094034
C6	C10	1.517095
C6	C8	1.522490
C7	C11	1.516294
C7	C9	1.522600
C7	H17	1.092588
C8	H19	1.094074
C8	C12	1.518699
C8	H18	1.090964
C9	H21	1.094006
C9	C13	1.518464
C9	H20	1.093677
C10	H22	1.091186
C10	H23	1.089822
C10	H24	1.089427
C11	H26	1.091484
C11	H25	1.090662
C11	H27	1.089364
C12	H28	1.090163
C12	H30	1.090234
C12	H29	1.091687
C13	H33	1.090187
C13	H32	1.090014
C13	H31	1.090972
C14	H35	1.089478
C14	C15	1.507588
C14	H34	1.092099
C15	H37	1.090184
C15	H38	1.090236
C15	H36	1.089683

Solvation input


CPCM Dielectric	-0.02821361Eh
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	-1683.31511041	Eh
Nuclear Repulsion	1596.47674344	Eh
Electronic Energy	-3279.79185385	Eh
One Electron Energy	-5491.17429828	Eh
Two Electron Energy	2211.38244442	Eh
Potential Energy	-3361.86900694	Eh
Kinetic Energy	1678.55389653	Eh
Virial Ratio	2.00283650
Dispersion correction	-0.018691058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.71844	-4.03478	0.68367
y	-7.12962	7.40878	0.27916
z	-0.71765	-1.17942	-1.89708
μ [Debye]			5.17444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31511041	Eh
Final Single Point Energy	-1683.33380147
CPCM Dielectric	-0.02821361	Eh
Nuclear Repulsion	1596.47674344	Eh
Dispersion correction	-0.018691058	Eh

Report data

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