Terbufos_CONF255_water

Title:	Terbufos_CONF255_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391078
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_CONF255_water
S	2.234583	-0.095639	-1.023272
S	0.085052	-1.011203	0.996335
S	-1.356707	0.080677	-1.903323
P	-1.528564	-0.142715	0.004024
O	-2.693550	-1.110621	0.520578
O	-1.874903	1.186640	0.833002
C	3.710059	-0.100649	0.082697
C	4.547405	-1.348093	-0.158391
C	4.487990	1.143319	-0.333676
C	3.308967	0.002403	1.546625
C	1.217916	-1.424206	-0.380741
C	-4.076870	-0.810519	0.222506
C	-1.381010	2.490731	0.473024
C	-4.840240	-2.106774	0.154952
C	0.063682	2.694364	0.857705
H	3.996981	-2.263065	0.065277
H	4.891943	-1.403850	-1.190951
H	5.426621	-1.335741	0.490416
H	5.408482	1.207390	0.249265
H	3.916264	2.054903	-0.155246
H	4.767315	1.115376	-1.388303
H	2.649674	0.850886	1.728266
H	2.811697	-0.900066	1.902719
H	4.205367	0.133571	2.157136
H	0.631506	-1.824090	-1.205208
H	1.832264	-2.240175	-0.000062
H	-4.466341	-0.164013	1.009569
H	-4.149941	-0.272823	-0.725828
H	-1.526675	2.648832	-0.597319
H	-2.026913	3.187736	1.004383
H	-5.893242	-1.891851	-0.026201
H	-4.482553	-2.739256	-0.657281
H	-4.769943	-2.663299	1.089462
H	0.335492	3.730672	0.653840
H	0.227495	2.509163	1.919119
H	0.735234	2.055153	0.283594

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	1.792079
S1	C7	1.843969
S2	P4	2.083917
S2	C11	1.830380
S3	P4	1.928059
P4	O6	1.604475
P4	O5	1.600269
O5	C12	1.446542
O6	C13	1.440197
C7	C8	1.521640
C7	C9	1.525123
C7	C10	1.521374
C8	H16	1.090948
C8	H17	1.089952
C8	H18	1.092760
C9	H21	1.091348
C9	H20	1.090731
C9	H19	1.091435
C10	H24	1.092457
C10	H22	1.089763
C10	H23	1.090198
C11	H25	1.087902
C11	H26	1.090021
C12	H27	1.090470
C12	H28	1.092609
C12	C14	1.505847
C13	H29	1.091718
C13	C15	1.508834
C13	H30	1.088737
C14	H32	1.089815
C14	H31	1.089872
C14	H33	1.089941
C15	H35	1.089832
C15	H34	1.090585
C15	H36	1.090494

Solvation input


CPCM Dielectric	-0.01980008Eh
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	-2042.18616370	Eh
Nuclear Repulsion	1705.77779821	Eh
Electronic Energy	-3747.96396191	Eh
One Electron Energy	-6207.29506393	Eh
Two Electron Energy	2459.33110202	Eh
Potential Energy	-4079.17558536	Eh
Kinetic Energy	2036.98942166	Eh
Virial Ratio	2.00255119
Dispersion correction	-0.017634649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.26893	-13.81998	0.44896
y	3.65018	-3.37178	0.27840
z	6.52019	-5.33801	1.18218
μ [Debye]			3.29123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1861637	Eh
Final Single Point Energy	-2042.20379835
CPCM Dielectric	-0.01980008	Eh
Nuclear Repulsion	1705.77779821	Eh
Dispersion correction	-0.017634649	Eh

Report data

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