Phorate_CONF401_octanol

Title:	Phorate_CONF401_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/310937
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF401_octanol
S	0.938833	-0.912608	1.052693
S	2.472484	0.077857	-1.417446
S	-1.889266	0.417969	2.067269
P	-0.952721	-0.244746	0.520967
O	-0.759895	0.758102	-0.712081
O	-1.578715	-1.507465	-0.232192
C	-0.342763	2.121972	-0.495885
C	-3.002327	-1.694990	-0.370063
C	1.694914	-1.301787	-0.572507
C	3.843448	0.441469	-0.285256
C	-1.522568	3.057438	-0.570280
C	-3.638306	-0.717296	-1.326923
C	4.952715	-0.591081	-0.302913
H	0.382617	2.336300	-1.278776
H	0.176093	2.218881	0.461509
H	-3.468515	-1.640026	0.616061
H	-3.107594	-2.716140	-0.733922
H	2.417395	-2.091698	-0.364020
H	0.949690	-1.729877	-1.241998
H	4.219173	1.417032	-0.599821
H	3.435303	0.576080	0.719883
H	-2.032292	2.979177	-1.531051
H	-2.242020	2.863918	0.224677
H	-1.171322	4.084759	-0.462928
H	-4.679663	-1.005030	-1.478271
H	-3.634784	0.302285	-0.941069
H	-3.145793	-0.726723	-2.299368
H	4.602227	-1.576344	0.007723
H	5.389081	-0.685726	-1.297474
H	5.746816	-0.298763	0.387408

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	2.075271
S1	C9	1.834228
S2	C10	1.814831
S2	C9	1.794980
S3	P4	1.925450
P4	O5	1.601029
P4	O6	1.597991
O5	C7	1.442526
O6	C8	1.442513
C7	C11	1.507505
C7	H15	1.093255
C7	H14	1.088591
C8	C12	1.508621
C8	H16	1.092151
C8	H17	1.089138
C9	H18	1.090598
C9	H19	1.089421
C10	C13	1.515567
C10	H21	1.093164
C10	H20	1.091716
C11	H24	1.091003
C11	H22	1.090424
C11	H23	1.089503
C12	H25	1.090927
C12	H26	1.090156
C12	H27	1.090095
C13	H30	1.092057
C13	H28	1.090908
C13	H29	1.090195

Solvation input


CPCM Dielectric	-0.01626365Eh
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	-1963.56381018	Eh
Nuclear Repulsion	1424.53111041	Eh
Electronic Energy	-3388.09492059	Eh
One Electron Energy	-5540.61285805	Eh
Two Electron Energy	2152.51793746	Eh
Potential Energy	-3922.30719652	Eh
Kinetic Energy	1958.74338633	Eh
Virial Ratio	2.00246098
Dispersion correction	-0.014013329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.81985	-3.02716	0.79269
y	4.99797	-5.10300	-0.10504
z	-9.65253	8.39510	-1.25743
μ [Debye]			3.78763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.56381018	Eh
CPCM Dielectric	-0.01626365	Eh
Nuclear Repulsion	1424.53111041	Eh
Dispersion correction	-0.014013329	Eh

Report data

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