Terbufos_CONF247_water

Title:	Terbufos_CONF247_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391081
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_CONF247_water
S	1.808293	-1.247976	-1.009631
S	0.901405	1.571640	-0.060744
S	-1.710313	0.235457	-1.802311
P	-1.015881	0.753194	-0.078504
O	-1.033904	-0.397351	1.037201
O	-1.711758	1.981812	0.673450
C	3.046789	-1.457810	0.347156
C	3.508261	-2.905345	0.198814
C	4.225425	-0.514347	0.171866
C	2.391873	-1.263543	1.708914
C	1.702558	0.516878	-1.317861
C	-1.399081	-1.767749	0.783283
C	-3.131414	1.966477	0.947453
C	-2.879004	-1.987681	0.971963
C	-3.869675	2.848522	-0.026864
H	4.201340	-3.149329	1.006485
H	2.674712	-3.607672	0.261279
H	4.023390	-3.070795	-0.747960
H	4.672792	-0.600527	-0.819030
H	4.994125	-0.760964	0.907629
H	3.950787	0.528304	0.336330
H	3.125698	-1.446535	2.497993
H	2.011078	-0.251378	1.836582
H	1.566071	-1.960664	1.854705
H	2.685021	0.961586	-1.473544
H	1.150455	0.620853	-2.252185
H	-1.080681	-2.058988	-0.217800
H	-0.821475	-2.353324	1.497584
H	-3.521958	0.946501	0.923187
H	-3.238491	2.330762	1.968429
H	-3.205824	-1.696606	1.970321
H	-3.463204	-1.434439	0.236421
H	-3.100444	-3.047977	0.844098
H	-3.490135	3.870225	-0.007153
H	-3.796327	2.467342	-1.044990
H	-4.924525	2.878322	0.247289

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	1.794685
S1	C7	1.848993
S2	C11	1.826119
S2	P4	2.084743
S3	P4	1.929196
P4	O6	1.599744
P4	O5	1.602771
O5	C12	1.440770
O6	C13	1.445938
C7	C8	1.526538
C7	C10	1.523496
C7	C9	1.519879
C8	H16	1.091888
C8	H18	1.090464
C8	H17	1.091773
C9	H21	1.090686
C9	H20	1.092276
C9	H19	1.090614
C10	H22	1.092992
C10	H24	1.090496
C10	H23	1.088936
C11	H25	1.089604
C11	H26	1.090225
C12	H27	1.090122
C12	C14	1.508026
C12	H28	1.089382
C13	H30	1.089294
C13	H29	1.092458
C13	C15	1.507424
C14	H33	1.090694
C14	H31	1.090071
C14	H32	1.090132
C15	H35	1.089614
C15	H36	1.090301
C15	H34	1.090099

Solvation input


CPCM Dielectric	-0.01921072Eh
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	-2042.18539512	Eh
Nuclear Repulsion	1736.60385091	Eh
Electronic Energy	-3778.78924603	Eh
One Electron Energy	-6268.84018623	Eh
Two Electron Energy	2490.05094020	Eh
Potential Energy	-4079.16101642	Eh
Kinetic Energy	2036.97562130	Eh
Virial Ratio	2.00255760
Dispersion correction	-0.018931347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.69934	-4.36378	0.33556
y	-10.88689	10.26785	-0.61904
z	10.16387	-8.81824	1.34563
μ [Debye]			3.86030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18539512	Eh
Final Single Point Energy	-2042.20432647
CPCM Dielectric	-0.01921072	Eh
Nuclear Repulsion	1736.60385091	Eh
Dispersion correction	-0.018931347	Eh

Report data

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