Phorate_CONF803_octanol

Title:	Phorate_CONF803_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/310752
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF803_octanol
S	0.776617	-0.134270	1.082895
S	3.432200	-0.362249	-0.237790
S	-2.472892	0.019879	1.738696
P	-1.102123	0.511483	0.480037
O	-0.834521	2.067097	0.231143
O	-1.311000	-0.004183	-1.027445
C	-1.896717	3.041580	0.177858
C	-1.964124	-1.249417	-1.334238
C	1.851878	0.485176	-0.271132
C	2.968130	-1.974118	-0.939675
C	-2.753277	2.925203	-1.058908
C	-1.133296	-2.460858	-0.987656
C	4.209258	-2.829994	-1.102791
H	-1.384870	4.002285	0.203568
H	-2.501598	2.961445	1.083413
H	-2.150785	-1.204877	-2.406316
H	-2.930930	-1.282702	-0.827745
H	1.361938	0.344627	-1.233610
H	2.041516	1.546987	-0.126183
H	2.249629	-2.460890	-0.279459
H	2.485864	-1.807773	-1.903911
H	-3.355636	2.016741	-1.064478
H	-3.441143	3.771376	-1.085255
H	-2.153999	2.955989	-1.968704
H	-1.657263	-3.352172	-1.335603
H	-0.158635	-2.436834	-1.475465
H	-0.983697	-2.567959	0.086573
H	3.936676	-3.794931	-1.530690
H	4.934675	-2.364680	-1.770742
H	4.698015	-3.019133	-0.146908

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	P4	2.076078
S1	C9	1.836651
S2	C10	1.818275
S2	C9	1.793505
S3	P4	1.924813
P4	O6	1.606874
P4	O5	1.597966
O5	C7	1.442469
O6	C8	1.439201
C7	C11	1.508916
C7	H15	1.091940
C7	H14	1.088854
C8	C12	1.509299
C8	H17	1.091951
C8	H16	1.089118
C9	H18	1.089109
C9	H19	1.088308
C10	C13	1.516420
C10	H21	1.090872
C10	H20	1.090448
C11	H23	1.090808
C11	H22	1.090032
C11	H24	1.089867
C12	H25	1.090894
C12	H26	1.090183
C12	H27	1.089871
C13	H29	1.090369
C13	H28	1.090184
C13	H30	1.090124

Solvation input


CPCM Dielectric	-0.01704996Eh
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	-1963.56369627	Eh
Nuclear Repulsion	1403.84914149	Eh
Electronic Energy	-3367.41283775	Eh
One Electron Energy	-5498.86956240	Eh
Two Electron Energy	2131.45672464	Eh
Potential Energy	-3922.30634281	Eh
Kinetic Energy	1958.74264655	Eh
Virial Ratio	2.00246130
Dispersion correction	-0.013726120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.62485	-1.68325	-0.05840
y	-6.80944	6.70063	-0.10881
z	-15.48253	13.24621	-2.23632
μ [Debye]			5.69292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.56369627	Eh
CPCM Dielectric	-0.01704996	Eh
Nuclear Repulsion	1403.84914149	Eh
Dispersion correction	-0.013726120	Eh

Report data

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