Phorate_CONF796_octanol

Title:	Phorate_CONF796_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/310757
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF796_octanol
S	0.511653	0.066230	1.201924
S	3.321017	-0.157352	0.213782
S	-2.770157	-0.096043	1.367306
P	-1.295520	0.254883	0.184190
O	-1.235111	1.683275	-0.537323
O	-1.185377	-0.623828	-1.147114
C	-1.297837	2.894041	0.238048
C	-1.742069	-1.948409	-1.250055
C	1.734573	0.646497	-0.037356
C	2.935937	-1.854492	-0.302742
C	-1.162522	4.061229	-0.703576
C	-0.997632	-2.978042	-0.437679
C	2.600300	-1.998121	-1.772362
H	-0.495852	2.899276	0.980711
H	-2.249360	2.930198	0.772296
H	-1.687192	-2.184225	-2.311614
H	-2.795389	-1.917391	-0.967449
H	1.365515	0.484692	-1.048114
H	1.894927	1.715139	0.097149
H	3.831596	-2.426651	-0.055102
H	2.132940	-2.240020	0.328423
H	-1.221582	4.987032	-0.132034
H	-0.206297	4.050082	-1.225856
H	-1.963598	4.074501	-1.442215
H	-1.433631	-3.957331	-0.638622
H	0.056918	-3.022720	-0.706395
H	-1.079343	-2.796892	0.633677
H	2.445964	-3.051301	-2.015014
H	1.684791	-1.469842	-2.039585
H	3.405819	-1.622915	-2.403428

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	2.082606
S1	C9	1.835227
S2	C10	1.815315
S2	C9	1.796120
S3	P4	1.922880
P4	O5	1.601416
P4	O6	1.598948
O5	C7	1.439128
O6	C8	1.440492
C7	C11	1.505754
C7	H14	1.093049
C7	H15	1.091844
C8	C12	1.508073
C8	H17	1.091014
C8	H16	1.088820
C9	H19	1.088945
C9	H18	1.088125
C10	C13	1.514287
C10	H21	1.091698
C10	H20	1.091282
C11	H24	1.089719
C11	H23	1.089618
C11	H22	1.089614
C12	H25	1.090633
C12	H27	1.089631
C12	H26	1.089165
C13	H28	1.091736
C13	H29	1.090249
C13	H30	1.089901

Solvation input


CPCM Dielectric	-0.01766383Eh
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	-1963.56542397	Eh
Nuclear Repulsion	1422.70371889	Eh
Electronic Energy	-3386.26914286	Eh
One Electron Energy	-5536.24974040	Eh
Two Electron Energy	2149.98059754	Eh
Potential Energy	-3922.31397356	Eh
Kinetic Energy	1958.74854959	Eh
Virial Ratio	2.00245916
Dispersion correction	-0.014824718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.48258	-4.69214	0.79044
y	-3.60057	3.46289	-0.13768
z	-11.94830	10.54931	-1.39899
μ [Debye]			4.09926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.56542397	Eh
CPCM Dielectric	-0.01766383	Eh
Nuclear Repulsion	1422.70371889	Eh
Dispersion correction	-0.014824718	Eh

Report data

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