Cadusafos_CONF429_octanol

Title:	Cadusafos_CONF429_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387016
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_CONF429_octanol
S	1.114220	0.087622	-0.810847
S	-2.041171	-0.478031	-0.247642
P	-0.344024	0.299031	0.660552
O	-0.713695	1.847689	0.799317
O	0.049281	-0.261153	1.977503
C	2.668623	0.131254	0.192709
C	-1.587597	-2.270678	-0.374333
C	2.941467	1.501909	0.800392
C	-2.015355	-3.006089	0.889894
C	3.773328	-0.357109	-0.730819
C	-2.231578	-2.799002	-1.644603
C	3.165139	2.625689	-0.196798
C	-1.559241	-4.458826	0.907042
C	-1.048984	2.700518	-0.309930
C	-0.626103	4.108140	0.019811
H	2.530026	-0.594331	0.994505
H	-0.500455	-2.316134	-0.480713
H	3.830649	1.391659	1.429320
H	2.131328	1.766556	1.483197
H	-1.598589	-2.492983	1.758074
H	-3.103150	-2.953597	0.988134
H	4.723766	-0.338031	-0.194203
H	3.882832	0.265067	-1.619419
H	3.597738	-1.382247	-1.056604
H	-1.891852	-2.250372	-2.522574
H	-3.320545	-2.738300	-1.601209
H	-1.964588	-3.846186	-1.790802
H	4.051937	2.459400	-0.809546
H	3.308932	3.571750	0.325985
H	2.314132	2.747498	-0.868784
H	-2.033314	-5.054163	0.126199
H	-1.808390	-4.922654	1.862074
H	-0.478032	-4.538130	0.777579
H	-2.126977	2.646089	-0.475572
H	-0.550641	2.357409	-1.220077
H	0.452903	4.178241	0.160471
H	-0.900410	4.766143	-0.805201
H	-1.120567	4.476636	0.918990

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	2.082351
S1	C6	1.850729
S2	C7	1.853473
S2	P3	2.075801
P3	O5	1.484202
P3	O4	1.598203
O4	C14	1.438807
C6	H16	1.090211
C6	C10	1.520452
C6	C8	1.523948
C7	H17	1.093280
C7	C9	1.523836
C7	C11	1.519021
C8	H18	1.094692
C8	H19	1.092056
C8	C12	1.518979
C9	H20	1.091196
C9	H21	1.093483
C9	C13	1.522754
C10	H22	1.091629
C10	H23	1.090277
C10	H24	1.089897
C11	H26	1.091520
C11	H27	1.090528
C11	H25	1.089606
C12	H29	1.090417
C12	H28	1.090652
C12	H30	1.091153
C13	H32	1.090549
C13	H31	1.090361
C13	H33	1.091816
C14	C15	1.506306
C14	H34	1.092002
C14	H35	1.092903
C15	H38	1.090324
C15	H37	1.090347
C15	H36	1.090391

Solvation input


CPCM Dielectric	-0.02192819Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1683.32769435	Eh
Nuclear Repulsion	1570.35568898	Eh
Electronic Energy	-3253.68338333	Eh
One Electron Energy	-5438.47770351	Eh
Two Electron Energy	2184.79432018	Eh
Potential Energy	-3361.85394981	Eh
Kinetic Energy	1678.52625546	Eh
Virial Ratio	2.00286051
Dispersion correction	-0.017883661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.14595	-8.62658	0.51937
y	-2.66095	2.78915	0.12820
z	-4.72960	2.98953	-1.74007
μ [Debye]			4.62721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32769435	Eh
Final Single Point Energy	-1683.34557801
CPCM Dielectric	-0.02192819	Eh
Nuclear Repulsion	1570.35568898	Eh
Dispersion correction	-0.017883661	Eh

Report data

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