Cadusafos_CONF949_water

Title:	Cadusafos_CONF949_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/386866
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_CONF949_water
S	1.472984	1.227513	1.259036
S	-0.349091	-1.440429	0.654602
P	-0.447861	0.615524	0.804359
O	-0.753861	1.042024	-0.710949
O	-1.402840	1.157547	1.811176
C	2.466647	0.647750	-0.198776
C	-2.122387	-1.826547	0.246479
C	3.303870	-0.555665	0.217687
C	-2.171727	-2.659657	-1.026396
C	3.284382	1.827997	-0.693214
C	-2.749271	-2.520095	1.440122
C	4.093481	-1.151344	-0.940048
C	-1.735030	-1.916698	-2.277027
C	-1.209661	2.381628	-1.010154
C	-2.712373	2.418864	-1.124397
H	1.761278	0.350146	-0.976632
H	-2.635203	-0.878439	0.069443
H	2.644318	-1.321934	0.630239
H	3.983988	-0.263823	1.022369
H	-1.578500	-3.568745	-0.893829
H	-3.207946	-2.989640	-1.145689
H	3.990161	2.172551	0.064200
H	2.645444	2.664531	-0.972362
H	3.856695	1.543255	-1.576647
H	-2.719451	-1.887568	2.326357
H	-2.243890	-3.458504	1.671292
H	-3.794632	-2.747726	1.223424
H	3.440059	-1.406354	-1.776294
H	4.595293	-2.066123	-0.624470
H	4.860842	-0.472139	-1.311296
H	-0.692011	-1.603926	-2.220910
H	-2.344370	-1.026089	-2.439730
H	-1.840232	-2.552257	-3.156319
H	-0.737281	2.644534	-1.955299
H	-0.850927	3.088531	-0.258604
H	-3.070351	1.714173	-1.875455
H	-3.195012	2.191651	-0.174366
H	-3.024803	3.418071	-1.429031

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	1.857069
S1	P3	2.066617
S2	P3	2.063765
S2	C7	1.860169
P3	O4	1.603651
P3	O5	1.489783
O4	C14	1.446311
C6	H16	1.091409
C6	C10	1.518599
C6	C8	1.524005
C7	H17	1.092351
C7	C11	1.516171
C7	C9	1.522077
C8	H19	1.093273
C8	H18	1.091960
C8	C12	1.522718
C9	H20	1.093587
C9	H21	1.094015
C9	C13	1.518806
C10	H24	1.090447
C10	H23	1.089015
C10	H22	1.091108
C11	H25	1.089216
C11	H27	1.091583
C11	H26	1.090624
C12	H29	1.090058
C12	H30	1.089948
C12	H28	1.091466
C13	H33	1.090026
C13	H32	1.091307
C13	H31	1.090350
C14	H35	1.092350
C14	C15	1.507508
C14	H34	1.088835
C15	H38	1.090334
C15	H36	1.090333
C15	H37	1.089553

Solvation input


CPCM Dielectric	-0.02877497Eh
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	-1683.31617088	Eh
Nuclear Repulsion	1580.84565318	Eh
Electronic Energy	-3264.16182406	Eh
One Electron Energy	-5459.45383152	Eh
Two Electron Energy	2195.29200746	Eh
Potential Energy	-3361.85727147	Eh
Kinetic Energy	1678.54110059	Eh
Virial Ratio	2.00284477
Dispersion correction	-0.018568291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73302	-0.25118	0.48184
y	-6.61691	6.13320	-0.48370
z	-17.35827	14.87545	-2.48282
μ [Debye]			6.54509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.31617088	Eh
Final Single Point Energy	-1683.33473917
CPCM Dielectric	-0.02877497	Eh
Nuclear Repulsion	1580.84565318	Eh
Dispersion correction	-0.018568291	Eh

Report data

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