Cadusafos_CONF936_water

Title:	Cadusafos_CONF936_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386869
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_CONF936_water
S	1.517958	-0.020795	-0.871371
S	-1.660480	-0.771882	-0.766380
P	-0.236556	0.433252	0.136067
O	-0.638490	1.875004	-0.428236
O	-0.142191	0.321843	1.619091
C	2.810781	0.056753	0.452565
C	-1.155905	-2.427754	-0.103394
C	3.513246	1.405078	0.480562
C	-1.870798	-2.748284	1.202677
C	3.773487	-1.087335	0.182756
C	-1.394720	-3.447077	-1.203668
C	2.617685	2.592810	0.785634
C	-3.375125	-2.926991	1.087170
C	-1.682266	2.663105	0.191373
C	-1.270799	4.111323	0.153038
H	2.298725	-0.118183	1.399089
H	-0.081320	-2.368378	0.085069
H	4.035953	1.561662	-0.466894
H	4.289193	1.331893	1.248831
H	-1.424118	-3.669508	1.589356
H	-1.642518	-1.971171	1.933676
H	4.552247	-1.089121	0.947207
H	4.263610	-0.984665	-0.786508
H	3.271268	-2.053167	0.213677
H	-2.431932	-3.465141	-1.538962
H	-1.150718	-4.443696	-0.831232
H	-0.763789	-3.247359	-2.068605
H	2.030755	2.431357	1.691330
H	1.928480	2.799732	-0.032667
H	3.216002	3.491344	0.937740
H	-3.857565	-2.040526	0.672217
H	-3.812342	-3.104506	2.069765
H	-3.639770	-3.777063	0.458053
H	-1.844290	2.337066	1.219706
H	-2.605945	2.498900	-0.364945
H	-1.118337	4.458180	-0.868678
H	-2.058456	4.719082	0.597781
H	-0.355607	4.278906	0.721052

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	2.073502
S1	C6	1.852083
S2	C7	1.853661
S2	P3	2.072274
P3	O4	1.599574
P3	O5	1.490194
O4	C14	1.447234
C6	H16	1.090281
C6	C10	1.519387
C6	C8	1.520599
C7	C11	1.518768
C7	C9	1.523034
C7	H17	1.092601
C8	C12	1.518488
C8	H18	1.093350
C8	H19	1.094389
C9	H20	1.094394
C9	C13	1.519302
C9	H21	1.091043
C10	H24	1.089042
C10	H23	1.090979
C10	H22	1.091263
C11	H26	1.091556
C11	H25	1.090210
C11	H27	1.089072
C12	H30	1.090176
C12	H28	1.091256
C12	H29	1.089696
C13	H33	1.090159
C13	H32	1.090029
C13	H31	1.091217
C14	H34	1.090881
C14	C15	1.506025
C14	H35	1.090704
C15	H36	1.089705
C15	H37	1.089757
C15	H38	1.090092

Solvation input


CPCM Dielectric	-0.02304367Eh
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	-1683.31581100	Eh
Nuclear Repulsion	1570.06166286	Eh
Electronic Energy	-3253.37747386	Eh
One Electron Energy	-5438.43903413	Eh
Two Electron Energy	2185.06156027	Eh
Potential Energy	-3361.86465076	Eh
Kinetic Energy	1678.54883975	Eh
Virial Ratio	2.00283994
Dispersion correction	-0.017796782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.93258	-2.60758	0.32500
y	-2.52895	2.17507	-0.35388
z	6.81531	-6.96269	-0.14738
μ [Debye]			1.27743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.315811	Eh
Final Single Point Energy	-1683.33360778
CPCM Dielectric	-0.02304367	Eh
Nuclear Repulsion	1570.06166286	Eh
Dispersion correction	-0.017796782	Eh

Report data

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