Terbufos_CONF96_water

Title:	Terbufos_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390824
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_CONF96_water
S	2.084562	-0.316078	-0.968088
S	0.016795	-0.780699	1.284257
S	-1.471151	-0.159382	-1.732116
P	-1.575826	0.006250	0.186380
O	-2.785828	-0.741357	0.918984
O	-1.787343	1.495366	0.747534
C	3.638852	-0.186378	0.016841
C	4.404005	0.947831	-0.658404
C	3.353800	0.170385	1.468108
C	4.431748	-1.482485	-0.075197
C	1.081672	-1.473533	-0.035173
C	-4.146882	-0.510584	0.481056
C	-1.238772	2.667895	0.118325
C	-4.687873	-1.746222	-0.190512
C	0.224151	2.863040	0.431706
H	5.369377	1.079288	-0.165849
H	4.598314	0.738586	-1.711887
H	3.864515	1.893687	-0.590944
H	4.297943	0.355517	1.986337
H	2.850998	-0.637451	2.001187
H	2.741521	1.068438	1.552252
H	3.888450	-2.327379	0.351082
H	4.679135	-1.725637	-1.108662
H	5.367102	-1.386208	0.481728
H	0.452652	-2.015694	-0.738025
H	1.702442	-2.211821	0.473621
H	-4.715111	-0.262689	1.376800
H	-4.201310	0.348499	-0.190950
H	-1.405010	2.612234	-0.959420
H	-1.833515	3.494243	0.504641
H	-4.649756	-2.610953	0.472001
H	-5.730308	-1.580168	-0.463356
H	-4.134597	-1.977732	-1.100588
H	0.543689	3.822505	0.023516
H	0.405860	2.879664	1.506443
H	0.845493	2.086516	-0.016069

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	1.844648
S1	C11	1.793271
S2	P4	2.088316
S2	C11	1.831632
S3	P4	1.928475
P4	O6	1.605335
P4	O5	1.599916
O5	C12	1.448277
O6	C13	1.439326
C7	C9	1.521417
C7	C8	1.525728
C7	C10	1.522185
C8	H17	1.091497
C8	H18	1.090983
C8	H16	1.091712
C9	H19	1.092813
C9	H21	1.090167
C9	H20	1.090680
C10	H22	1.091207
C10	H23	1.090125
C10	H24	1.092850
C11	H26	1.090548
C11	H25	1.087936
C12	H27	1.089355
C12	C14	1.506810
C12	H28	1.092052
C13	C15	1.508785
C13	H29	1.091910
C13	H30	1.088949
C14	H31	1.090017
C14	H33	1.089931
C14	H32	1.090270
C15	H34	1.090549
C15	H35	1.090117
C15	H36	1.090669

Solvation input


CPCM Dielectric	-0.01962540Eh
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	-2042.18514315	Eh
Nuclear Repulsion	1713.29674847	Eh
Electronic Energy	-3755.48189161	Eh
One Electron Energy	-6222.37480677	Eh
Two Electron Energy	2466.89291516	Eh
Potential Energy	-4079.15806801	Eh
Kinetic Energy	2036.97292486	Eh
Virial Ratio	2.00255881
Dispersion correction	-0.017980646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.46053	-14.90708	0.55344
y	4.06668	-3.64648	0.42020
z	2.74073	-1.82822	0.91252
μ [Debye]			2.91538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18514315	Eh
Final Single Point Energy	-2042.20312379
CPCM Dielectric	-0.0196254	Eh
Nuclear Repulsion	1713.29674847	Eh
Dispersion correction	-0.017980646	Eh

Report data

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