Cadusafos_CONF557_octanol

Title:	Cadusafos_CONF557_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387004
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_CONF557_octanol
S	1.503195	0.950562	-0.541417
S	-0.598197	-1.551224	-0.607043
P	-0.395411	0.397486	0.085977
O	-1.296691	1.278554	-0.902703
O	-0.678206	0.565199	1.536750
C	2.561487	0.057659	0.693362
C	-1.691443	-2.362459	0.647682
C	3.646220	1.018806	1.172510
C	-3.158504	-2.319921	0.248070
C	3.099723	-1.230008	0.101401
C	-1.181309	-3.787063	0.795876
C	4.629873	1.472486	0.105297
C	-3.760476	-0.929615	0.147795
C	-1.921807	2.505793	-0.472295
C	-0.944647	3.649661	-0.355006
H	1.918631	-0.171414	1.544794
H	-1.541332	-1.825131	1.585031
H	4.191175	0.505942	1.970601
H	3.171646	1.886978	1.634242
H	-3.293605	-2.856947	-0.695047
H	-3.702225	-2.892879	1.005821
H	3.674291	-1.057871	-0.808342
H	2.293086	-1.921671	-0.137419
H	3.755235	-1.719536	0.825446
H	-1.785640	-4.310973	1.538573
H	-0.144638	-3.813827	1.129893
H	-1.254590	-4.344515	-0.139476
H	5.191401	0.639081	-0.317603
H	5.355318	2.166995	0.529743
H	4.135786	1.992721	-0.718085
H	-3.585395	-0.350622	1.056315
H	-4.839445	-0.991393	0.001851
H	-3.355434	-0.372187	-0.696150
H	-2.448951	2.340519	0.468766
H	-2.669135	2.714651	-1.236382
H	-1.499504	4.565213	-0.145557
H	-0.232889	3.502368	0.457405
H	-0.390382	3.801265	-1.281603

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	1.855246
S1	P3	2.074662
S2	P3	2.078189
S2	C7	1.851384
P3	O5	1.487563
P3	O4	1.601897
O4	C14	1.442961
C6	H16	1.091180
C6	C10	1.515982
C6	C8	1.526444
C7	H17	1.090815
C7	C11	1.520426
C7	C9	1.521107
C8	H19	1.091851
C8	C12	1.520639
C8	H18	1.094054
C9	C13	1.518347
C9	H20	1.093672
C9	H21	1.094578
C10	H22	1.089675
C10	H23	1.089080
C10	H24	1.092508
C11	H25	1.091465
C11	H27	1.091332
C11	H26	1.089482
C12	H28	1.090285
C12	H30	1.092119
C12	H29	1.090306
C13	H31	1.091465
C13	H33	1.089508
C13	H32	1.090546
C14	C15	1.508984
C14	H35	1.089013
C14	H34	1.091234
C15	H36	1.090858
C15	H37	1.090095
C15	H38	1.090310

Solvation input


CPCM Dielectric	-0.01855001Eh
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	-1683.32539483	Eh
Nuclear Repulsion	1574.77157286	Eh
Electronic Energy	-3258.09696770	Eh
One Electron Energy	-5447.71419628	Eh
Two Electron Energy	2189.61722858	Eh
Potential Energy	-3361.86246123	Eh
Kinetic Energy	1678.53706640	Eh
Virial Ratio	2.00285268
Dispersion correction	-0.018076397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.79188	-2.76090	0.03097
y	-2.43169	2.08152	-0.35017
z	5.49126	-5.36904	0.12222
μ [Debye]			0.94601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32539483	Eh
Final Single Point Energy	-1683.34347123
CPCM Dielectric	-0.01855001	Eh
Nuclear Repulsion	1574.77157286	Eh
Dispersion correction	-0.018076397	Eh

Report data

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