Cadusafos_CONF1023_octanol

Title:	Cadusafos_CONF1023_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387056
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_CONF1023_octanol
S	1.469176	1.386616	-0.619969
S	-0.568716	-1.105983	-1.130674
P	-0.212952	0.468728	0.170929
O	-1.361082	1.525150	-0.187918
O	-0.130038	0.064567	1.599735
C	2.776441	0.174398	-0.118799
C	-1.533131	-2.267385	-0.060880
C	3.301525	0.501886	1.273207
C	-2.944715	-1.747847	0.181898
C	3.841302	0.213699	-1.201197
C	-1.492182	-3.613163	-0.767188
C	4.275546	-0.546292	1.793441
C	-3.762805	-2.658224	1.087386
C	-1.576557	2.708454	0.613634
C	-3.036670	3.072655	0.540243
H	2.306890	-0.813050	-0.117789
H	-0.992866	-2.340321	0.884353
H	2.461430	0.577876	1.964219
H	3.781277	1.484403	1.255561
H	-2.893120	-0.758629	0.640665
H	-3.452447	-1.617655	-0.777491
H	4.319234	1.193328	-1.260155
H	3.425068	-0.023147	-2.179947
H	4.618886	-0.521202	-0.990505
H	-1.968446	-4.372738	-0.146831
H	-0.468840	-3.941496	-0.949088
H	-2.019087	-3.585949	-1.722636
H	5.192806	-0.591876	1.205736
H	3.827042	-1.541825	1.790101
H	4.561658	-0.321086	2.821457
H	-3.981000	-3.619595	0.621975
H	-4.718796	-2.191691	1.328187
H	-3.246746	-2.851989	2.029887
H	-0.953198	3.512388	0.217666
H	-1.276696	2.526518	1.647397
H	-3.666230	2.289173	0.962655
H	-3.207345	3.984270	1.113839
H	-3.353590	3.260659	-0.485940

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	2.073064
S1	C6	1.851914
S2	P3	2.073753
S2	C7	1.850246
P3	O5	1.487181
P3	O4	1.600938
O4	C14	1.445380
C6	C10	1.518901
C6	C8	1.523365
C6	H16	1.093404
C7	C9	1.523624
C7	C11	1.520416
C7	H17	1.091179
C8	H19	1.093532
C8	H18	1.090427
C8	C12	1.522510
C9	H21	1.093238
C9	H20	1.091642
C9	C13	1.522487
C10	H22	1.091590
C10	H23	1.089632
C10	H24	1.090462
C11	H27	1.091444
C11	H25	1.090241
C11	H26	1.090009
C12	H30	1.090594
C12	H29	1.091903
C12	H28	1.090340
C13	H31	1.090161
C13	H33	1.091865
C13	H32	1.090668
C14	H34	1.091640
C14	H35	1.091642
C14	C15	1.506638
C15	H38	1.090337
C15	H37	1.090497
C15	H36	1.090239

Solvation input


CPCM Dielectric	-0.01940107Eh
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	-1683.32866951	Eh
Nuclear Repulsion	1549.04673039	Eh
Electronic Energy	-3232.37539990	Eh
One Electron Energy	-5396.19694366	Eh
Two Electron Energy	2163.82154376	Eh
Potential Energy	-3361.85316583	Eh
Kinetic Energy	1678.52449632	Eh
Virial Ratio	2.00286214
Dispersion correction	-0.016640997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06562	1.03760	-0.02802
y	-9.16284	8.98546	-0.17738
z	7.49556	-7.68564	-0.19007
μ [Debye]			0.66465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.32866951	Eh
Final Single Point Energy	-1683.34531051
CPCM Dielectric	-0.01940107	Eh
Nuclear Repulsion	1549.04673039	Eh
Dispersion correction	-0.016640997	Eh

Report data

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