Terbufos_CONF302_water

Title:	Terbufos_CONF302_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391036
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_CONF302_water
S	1.857750	-0.451304	1.314264
S	0.301739	0.559142	-1.175136
S	-2.873738	0.113375	-1.769411
P	-1.598598	0.392678	-0.353307
O	-1.503037	-0.700184	0.809497
O	-1.834155	1.642224	0.615931
C	3.370984	-1.098226	0.485083
C	3.060123	-1.600109	-0.917131
C	4.463571	-0.040183	0.450059
C	3.800492	-2.261898	1.374152
C	1.339205	0.928510	0.293426
C	-1.292007	-2.092429	0.493270
C	-2.391469	2.890122	0.159466
C	-2.590361	-2.856735	0.556032
C	-1.414694	3.713840	-0.642386
H	2.779507	-0.790358	-1.591384
H	3.948289	-2.077661	-1.338549
H	2.252085	-2.332298	-0.911196
H	4.699998	0.326348	1.449619
H	4.193076	0.814555	-0.171601
H	5.373822	-0.468886	0.023150
H	4.022444	-1.936160	2.391696
H	3.036921	-3.039927	1.422330
H	4.707206	-2.712704	0.966206
H	0.803272	1.627444	0.934276
H	2.198549	1.473119	-0.098094
H	-0.819411	-2.196751	-0.486752
H	-0.579710	-2.456207	1.231402
H	-3.299820	2.691254	-0.412419
H	-2.677602	3.410226	1.071972
H	-3.059739	-2.765313	1.535824
H	-3.294756	-2.516138	-0.202311
H	-2.390831	-3.914233	0.379766
H	-1.183899	3.260059	-1.605723
H	-1.860882	4.690198	-0.835352
H	-0.482374	3.873962	-0.099903

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	C11	1.793010
S1	C7	1.842804
S2	C11	1.835604
S2	P4	2.077112
S3	P4	1.925965
P4	O6	1.598835
P4	O5	1.598622
O5	C12	1.443218
O6	C13	1.440905
C7	C8	1.521422
C7	C10	1.526124
C7	C9	1.521324
C8	H16	1.090440
C8	H18	1.090441
C8	H17	1.092926
C9	H19	1.090579
C9	H20	1.090966
C9	H21	1.092975
C10	H24	1.091685
C10	H22	1.091221
C10	H23	1.091188
C11	H26	1.090119
C11	H25	1.089230
C12	H28	1.088366
C12	C14	1.507921
C12	H27	1.093011
C13	H30	1.088599
C13	C15	1.508498
C13	H29	1.091651
C14	H31	1.090260
C14	H33	1.090497
C14	H32	1.089616
C15	H36	1.090480
C15	H34	1.089588
C15	H35	1.090685

Solvation input


CPCM Dielectric	-0.02128153Eh
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	-2042.18826600	Eh
Nuclear Repulsion	1714.65620072	Eh
Electronic Energy	-3756.84446672	Eh
One Electron Energy	-6224.52872872	Eh
Two Electron Energy	2467.68426200	Eh
Potential Energy	-4079.15875707	Eh
Kinetic Energy	2036.97049107	Eh
Virial Ratio	2.00256154
Dispersion correction	-0.018291288	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.08872	-17.06234	2.02638
y	-5.08521	5.48543	0.40022
z	4.44002	-3.87345	0.56657
μ [Debye]			5.44407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.188266	Eh
Final Single Point Energy	-2042.20655729
CPCM Dielectric	-0.02128153	Eh
Nuclear Repulsion	1714.65620072	Eh
Dispersion correction	-0.018291288	Eh

Report data

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