Terbufos_CONF256_water

Title:	Terbufos_CONF256_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391077
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_CONF256_water
S	2.083406	0.183401	-0.952013
S	0.111922	-1.793351	0.399191
S	-1.564020	0.098747	-1.902296
P	-1.275778	-0.300724	-0.036337
O	-2.475673	-0.971261	0.782485
O	-0.879119	0.956627	0.875276
C	3.480358	0.128190	0.252080
C	4.565904	-0.819475	-0.237887
C	4.004190	1.561577	0.262941
C	3.003496	-0.264445	1.641372
C	1.356221	-1.458561	-0.898113
C	-3.716596	-0.274021	1.031576
C	-0.595892	2.274986	0.368547
C	-4.779143	-0.682492	0.042519
C	-1.830155	3.141576	0.380378
H	5.402485	-0.816074	0.465117
H	4.213643	-1.849334	-0.311142
H	4.946819	-0.519925	-1.214295
H	4.865907	1.627026	0.930084
H	3.251312	2.265093	0.621841
H	4.330377	1.884146	-0.727395
H	3.831467	-0.171126	2.348620
H	2.189953	0.375214	1.984363
H	2.659396	-1.297812	1.678938
H	0.885782	-1.625323	-1.866163
H	2.115105	-2.230537	-0.768605
H	-4.001590	-0.547285	2.046758
H	-3.565030	0.807368	1.016182
H	0.174794	2.677037	1.025451
H	-0.173482	2.208177	-0.633788
H	-5.726532	-0.227953	0.333470
H	-4.540418	-0.347827	-0.966080
H	-4.918294	-1.763485	0.029970
H	-2.594192	2.757763	-0.296299
H	-2.257299	3.225386	1.379787
H	-1.564522	4.145443	0.046493

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	1.845092
S1	C11	1.796592
S2	P4	2.084066
S2	C11	1.828486
S3	P4	1.929887
P4	O5	1.599949
P4	O6	1.602906
O5	C12	1.445019
O6	C13	1.440508
C7	C10	1.520425
C7	C9	1.526144
C7	C8	1.522021
C8	H17	1.090900
C8	H16	1.092746
C8	H18	1.090045
C9	H20	1.091132
C9	H21	1.091428
C9	H19	1.091751
C10	H22	1.092906
C10	H23	1.090256
C10	H24	1.089800
C11	H26	1.090240
C11	H25	1.089148
C12	H27	1.089261
C12	C14	1.508008
C12	H28	1.092067
C13	H29	1.089553
C13	C15	1.508152
C13	H30	1.089756
C14	H31	1.090323
C14	H32	1.089157
C14	H33	1.089985
C15	H35	1.090089
C15	H36	1.090775
C15	H34	1.090393

Solvation input


CPCM Dielectric	-0.02036113Eh
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	-2042.18539647	Eh
Nuclear Repulsion	1729.48429003	Eh
Electronic Energy	-3771.66968651	Eh
One Electron Energy	-6254.66869600	Eh
Two Electron Energy	2482.99900950	Eh
Potential Energy	-4079.15295500	Eh
Kinetic Energy	2036.96755852	Eh
Virial Ratio	2.00256157
Dispersion correction	-0.018435933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.84148	-9.14293	0.69855
y	10.49504	-9.76542	0.72962
z	7.58993	-6.27516	1.31478
μ [Debye]			4.21429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18539647	Eh
Final Single Point Energy	-2042.2038324
CPCM Dielectric	-0.02036113	Eh
Nuclear Repulsion	1729.48429003	Eh
Dispersion correction	-0.018435933	Eh

Report data

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