Terbufos_CONF553_water

Title:	Terbufos_CONF553_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390895
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF553_water
S	2.075862	0.231739	1.219474
S	0.276744	-1.191679	-0.839617
S	-2.409046	0.226373	-2.102804
P	-1.465921	-0.147854	-0.464373
O	-2.204628	-1.062298	0.617708
O	-1.072815	1.109217	0.448723
C	3.733103	-0.125496	0.494426
C	3.639377	-0.424046	-0.994468
C	4.516046	1.163848	0.720123
C	4.395705	-1.278154	1.235040
C	1.101526	-1.213621	0.801764
C	-3.537908	-0.724157	1.072852
C	-0.556781	2.327741	-0.125594
C	-4.548384	-1.669854	0.478361
C	-1.619250	3.396442	-0.120374
H	3.130628	-1.367584	-1.196155
H	3.119988	0.366767	-1.535014
H	4.646651	-0.512188	-1.408347
H	4.574876	1.425124	1.778062
H	4.072899	2.004359	0.184255
H	5.537022	1.037105	0.355406
H	3.833817	-2.207947	1.135652
H	5.390984	-1.459696	0.822387
H	4.505463	-1.059772	2.297133
H	1.714262	-2.114944	0.802586
H	0.349128	-1.354516	1.575701
H	-3.510807	-0.802920	2.158134
H	-3.781958	0.310633	0.825301
H	0.296205	2.609799	0.488704
H	-0.184735	2.148736	-1.136849
H	-4.320062	-2.705572	0.726622
H	-5.534918	-1.439449	0.880714
H	-4.594862	-1.570926	-0.605089
H	-2.460374	3.126869	-0.758420
H	-1.990396	3.582238	0.887757
H	-1.194714	4.327883	-0.495613

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	C7	1.843844
S1	C11	1.792450
S2	P4	2.065735
S2	C11	1.837084
S3	P4	1.927171
P4	O5	1.597747
P4	O6	1.602655
O5	C12	1.448838
O6	C13	1.442544
C7	C9	1.525237
C7	C8	1.521421
C7	C10	1.521897
C8	H18	1.092550
C8	H17	1.089651
C8	H16	1.090764
C9	H19	1.091312
C9	H20	1.090868
C9	H21	1.091547
C10	H22	1.090922
C10	H24	1.089853
C10	H23	1.092621
C11	H25	1.089876
C11	H26	1.088546
C12	H27	1.088474
C12	C14	1.506262
C12	H28	1.091619
C13	H29	1.088349
C13	C15	1.506980
C13	H30	1.092290
C14	H33	1.088949
C14	H32	1.090057
C14	H31	1.089255
C15	H35	1.090228
C15	H36	1.090237
C15	H34	1.089615

Solvation input


CPCM Dielectric	-0.02057153Eh
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	-2042.18813266	Eh
Nuclear Repulsion	1698.35627987	Eh
Electronic Energy	-3740.54441253	Eh
One Electron Energy	-6192.05730278	Eh
Two Electron Energy	2451.51289025	Eh
Potential Energy	-4079.16971160	Eh
Kinetic Energy	2036.98157894	Eh
Virial Ratio	2.00255601
Dispersion correction	-0.017516349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.04622	-12.78914	1.25708
y	4.58834	-4.47581	0.11253
z	7.90776	-6.36974	1.53802
μ [Debye]			5.05710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18813266	Eh
Final Single Point Energy	-2042.20564901
CPCM Dielectric	-0.02057153	Eh
Nuclear Repulsion	1698.35627987	Eh
Dispersion correction	-0.017516349	Eh

Report data

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