Terbufos_CONF326_water

Title:	Terbufos_CONF326_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391016
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_CONF326_water
S	1.822156	-0.941971	1.056566
S	0.032814	1.429779	1.297158
S	-0.872701	0.557239	-1.880969
P	-1.363457	0.600916	-0.016073
O	-1.705339	-0.791386	0.682055
O	-2.661562	1.467138	0.351922
C	3.101639	-1.507701	-0.146169
C	2.535423	-1.524570	-1.558269
C	4.341857	-0.629669	-0.065373
C	3.431098	-2.928273	0.300525
C	1.586665	0.794698	0.608162
C	-2.421363	-1.840814	-0.008291
C	-3.103671	2.591480	-0.434989
C	-1.470784	-2.905490	-0.493467
C	-2.260713	3.823629	-0.220735
H	3.286928	-1.909588	-2.251990
H	1.653783	-2.162382	-1.625095
H	2.256697	-0.528683	-1.904167
H	4.756451	-0.615308	0.942929
H	4.137146	0.399439	-0.364321
H	5.110777	-1.014676	-0.739582
H	3.855082	-2.949076	1.305423
H	2.550431	-3.572963	0.286535
H	4.167027	-3.360915	-0.380271
H	2.361581	1.432831	1.032825
H	1.577076	0.937976	-0.472637
H	-3.121039	-2.243232	0.723256
H	-3.007218	-1.430934	-0.833289
H	-3.120925	2.309228	-1.489155
H	-4.130771	2.763240	-0.117615
H	-0.867965	-3.303464	0.322803
H	-2.045105	-3.729035	-0.918755
H	-0.802292	-2.525117	-1.265410
H	-2.705216	4.650998	-0.774442
H	-2.220748	4.108269	0.830566
H	-1.241987	3.692516	-0.585613

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	1.809017
S1	C7	1.844912
S2	C11	1.814524
S2	P4	2.088340
S3	P4	1.928882
P4	O6	1.603383
P4	O5	1.594607
O5	C12	1.445879
O6	C13	1.441816
C7	C10	1.525157
C7	C8	1.521483
C7	C9	1.521712
C8	H16	1.092816
C8	H17	1.090211
C8	H18	1.090470
C9	H21	1.092715
C9	H20	1.091027
C9	H19	1.090306
C10	H22	1.090878
C10	H23	1.091511
C10	H24	1.091904
C11	H25	1.089976
C11	H26	1.090297
C12	C14	1.507492
C12	H27	1.089334
C12	H28	1.091719
C13	C15	1.508202
C13	H29	1.091435
C13	H30	1.088652
C14	H31	1.089987
C14	H32	1.090386
C14	H33	1.089707
C15	H35	1.089886
C15	H34	1.090282
C15	H36	1.090013

Solvation input


CPCM Dielectric	-0.01927281Eh
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	-2042.18588089	Eh
Nuclear Repulsion	1725.19285347	Eh
Electronic Energy	-3767.37873436	Eh
One Electron Energy	-6246.26597237	Eh
Two Electron Energy	2478.88723801	Eh
Potential Energy	-4079.15247604	Eh
Kinetic Energy	2036.96659515	Eh
Virial Ratio	2.00256228
Dispersion correction	-0.018478401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.74752	-12.57426	0.17326
y	-9.32409	9.37795	0.05386
z	-7.65999	7.07869	-0.58130
μ [Debye]			1.54786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18588089	Eh
Final Single Point Energy	-2042.20435929
CPCM Dielectric	-0.01927281	Eh
Nuclear Repulsion	1725.19285347	Eh
Dispersion correction	-0.018478401	Eh

Report data

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