Terbufos_CONF526_water

Title:	Terbufos_CONF526_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390909
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_CONF526_water
S	1.978950	-0.275617	0.843125
S	-0.418731	-1.892712	0.171943
S	-0.730278	0.654385	-2.080235
P	-1.327019	-0.091434	-0.410856
O	-2.862163	-0.535059	-0.457573
O	-1.220157	0.846440	0.880434
C	3.578687	0.156308	0.035544
C	4.462519	-1.076771	-0.084541
C	3.341712	0.793050	-1.326597
C	4.210085	1.172115	0.982373
C	1.303340	-1.534049	-0.264109
C	-3.589844	-1.010499	0.699129
C	-0.742822	2.205476	0.850845
C	-5.018297	-1.246619	0.286121
C	-1.858466	3.173688	0.548279
H	4.029120	-1.829982	-0.744433
H	5.431336	-0.798149	-0.505858
H	4.638437	-1.537704	0.887804
H	2.885604	0.100202	-2.033939
H	4.296113	1.108074	-1.754909
H	2.699699	1.670440	-1.250182
H	4.388173	0.749253	1.972151
H	5.172590	1.493741	0.580090
H	3.586133	2.059978	1.096575
H	1.344557	-1.221486	-1.307045
H	1.823070	-2.487262	-0.164611
H	-3.139508	-1.937927	1.061363
H	-3.535255	-0.269853	1.497798
H	-0.326875	2.381401	1.841587
H	0.069492	2.294058	0.128659
H	-5.089870	-1.995550	-0.502235
H	-5.578514	-1.612094	1.146590
H	-5.493550	-0.327580	-0.056069
H	-2.255174	3.029014	-0.456798
H	-2.675692	3.079013	1.263441
H	-1.475417	4.192653	0.612386

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	1.807226
S1	C7	1.843341
S2	P4	2.099820
S2	C11	1.812266
S3	P4	1.923323
P4	O6	1.599518
P4	O5	1.598641
O5	C12	1.446901
O6	C13	1.440730
C7	C9	1.522178
C7	C10	1.525455
C7	C8	1.521862
C8	H18	1.090349
C8	H16	1.091155
C8	H17	1.092586
C9	H19	1.090140
C9	H21	1.089878
C9	H20	1.092507
C10	H23	1.091646
C10	H22	1.090957
C10	H24	1.091173
C11	H26	1.090245
C11	H25	1.089546
C12	C14	1.505592
C12	H28	1.090600
C12	H27	1.092767
C13	H30	1.090529
C13	H29	1.088821
C13	C15	1.507860
C14	H32	1.089872
C14	H33	1.089767
C14	H31	1.089736
C15	H36	1.090471
C15	H34	1.090178
C15	H35	1.090082

Solvation input


CPCM Dielectric	-0.02080631Eh
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	-2042.18544885	Eh
Nuclear Repulsion	1713.01738402	Eh
Electronic Energy	-3755.20283287	Eh
One Electron Energy	-6221.65740651	Eh
Two Electron Energy	2466.45457364	Eh
Potential Energy	-4079.14869062	Eh
Kinetic Energy	2036.96324177	Eh
Virial Ratio	2.00256372
Dispersion correction	-0.017478416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26883	-10.62307	0.64576
y	8.19363	-8.10844	0.08519
z	4.55375	-3.39378	1.15998
μ [Debye]			3.38146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18544885	Eh
Final Single Point Energy	-2042.20292726
CPCM Dielectric	-0.02080631	Eh
Nuclear Repulsion	1713.01738402	Eh
Dispersion correction	-0.017478416	Eh

Report data

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