Phorate_CONF777_water

Title:	Phorate_CONF777_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/310374
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H17O2PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
Phorate_CONF777_water
S	0.857031	-0.073459	1.518438
S	3.520994	-0.663839	0.275324
S	-2.428870	0.015539	1.614179
P	-0.892623	0.442907	0.536989
O	-0.658435	1.975576	0.151597
O	-0.815752	-0.242218	-0.913798
C	-1.759972	2.857230	-0.164744
C	-1.114782	-1.645934	-1.078186
C	2.161202	0.504763	0.359012
C	2.763978	-1.988778	-0.709304
C	-2.422399	2.528177	-1.479753
C	-2.479562	-1.824632	-1.693778
C	2.523465	-1.628968	-2.161753
H	-1.313402	3.848994	-0.191305
H	-2.480240	2.833776	0.655220
H	-1.046308	-2.169895	-0.121948
H	-0.335767	-2.045571	-1.726152
H	1.740971	0.693874	-0.626884
H	2.560701	1.443329	0.738062
H	3.461493	-2.824344	-0.632598
H	1.842392	-2.304612	-0.215763
H	-2.964556	1.582804	-1.446328
H	-3.145836	3.311274	-1.708102
H	-1.701294	2.491878	-2.295949
H	-2.660993	-2.886495	-1.862252
H	-3.264870	-1.448624	-1.038644
H	-2.551728	-1.317280	-2.655745
H	2.101587	-2.485291	-2.690249
H	1.821010	-0.802729	-2.271320
H	3.451956	-1.352064	-2.660374

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	2.071513
S1	C9	1.838334
S2	C10	1.816048
S2	C9	1.794901
S3	P4	1.924328
P4	O6	1.606265
P4	O5	1.597637
O5	C7	1.445949
O6	C8	1.444597
C7	C11	1.508752
C7	H15	1.091640
C7	H14	1.087992
C8	C12	1.507817
C8	H16	1.092527
C8	H17	1.089236
C9	H18	1.088278
C9	H19	1.088202
C10	C13	1.515559
C10	H21	1.092087
C10	H20	1.091138
C11	H22	1.090313
C11	H23	1.090296
C11	H24	1.089718
C12	H25	1.090346
C12	H27	1.089952
C12	H26	1.089629
C13	H28	1.091136
C13	H29	1.090009
C13	H30	1.089676

Solvation input


CPCM Dielectric	-0.02021779Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1963.55409298	Eh
Nuclear Repulsion	1427.37823742	Eh
Electronic Energy	-3390.93233039	Eh
One Electron Energy	-5545.71636779	Eh
Two Electron Energy	2154.78403739	Eh
Potential Energy	-3922.29781528	Eh
Kinetic Energy	1958.74372230	Eh
Virial Ratio	2.00245584
Dispersion correction	-0.015142224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.64930	3.83040	0.18110
y	-3.59466	3.56442	-0.03024
z	-20.60802	18.31543	-2.29260
μ [Debye]			5.84598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.55409298	Eh
CPCM Dielectric	-0.02021779	Eh
Nuclear Repulsion	1427.37823742	Eh
Dispersion correction	-0.015142224	Eh

Report data

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