Terbufos_CONF578_water

Title:	Terbufos_CONF578_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390877
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_CONF578_water
S	2.059796	0.093614	1.021414
S	0.401927	-0.227710	-1.585583
S	-2.838041	-0.517181	-1.606192
P	-1.379038	0.378271	-0.722823
O	-1.257164	0.170655	0.858205
O	-1.302767	1.970343	-0.822797
C	3.388754	-1.153683	0.741409
C	4.645432	-0.484608	0.203465
C	3.651690	-1.718386	2.134332
C	2.922649	-2.259726	-0.193970
C	1.663728	0.693990	-0.622709
C	-1.378096	-1.138969	1.448261
C	-1.981302	2.880895	0.072247
C	-2.733020	-1.305295	2.087774
C	-3.481258	2.717432	0.083191
H	5.003167	0.295436	0.875730
H	5.440184	-1.226598	0.095097
H	4.487754	-0.040147	-0.780352
H	2.767769	-2.207461	2.546852
H	3.972193	-0.943338	2.832835
H	4.448423	-2.462691	2.079702
H	3.690643	-3.035087	-0.251860
H	2.000618	-2.723180	0.157163
H	2.756247	-1.897057	-1.209000
H	1.339448	1.729592	-0.531120
H	2.548529	0.706052	-1.259887
H	-1.199706	-1.913430	0.698617
H	-0.576325	-1.207579	2.181470
H	-1.565917	2.775640	1.074985
H	-1.708859	3.868157	-0.296327
H	-2.778792	-2.274710	2.584624
H	-2.915556	-0.536494	2.838922
H	-3.531087	-1.267645	1.346890
H	-3.908978	3.517918	0.687708
H	-3.902281	2.794291	-0.918764
H	-3.794725	1.770514	0.522369

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	C7	1.843985
S1	C11	1.794564
S2	C11	1.835429
S2	P4	2.069639
S3	P4	1.926361
P4	O6	1.597030
P4	O5	1.599252
O5	C12	1.441494
O6	C13	1.445897
C7	C8	1.521935
C7	C9	1.525863
C7	C10	1.521683
C8	H16	1.090130
C8	H18	1.091010
C8	H17	1.092668
C9	H21	1.091677
C9	H19	1.091184
C9	H20	1.091480
C10	H23	1.090057
C10	H22	1.092864
C10	H24	1.090644
C11	H26	1.090419
C11	H25	1.089044
C12	C14	1.507468
C12	H28	1.088641
C12	H27	1.092510
C13	C15	1.508876
C13	H30	1.088466
C13	H29	1.090462
C14	H32	1.090228
C14	H31	1.090285
C14	H33	1.089604
C15	H36	1.089859
C15	H34	1.090488
C15	H35	1.089533

Solvation input


CPCM Dielectric	-0.02174042Eh
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	-2042.18645640	Eh
Nuclear Repulsion	1714.55524549	Eh
Electronic Energy	-3756.74170189	Eh
One Electron Energy	-6224.35469766	Eh
Two Electron Energy	2467.61299577	Eh
Potential Energy	-4079.15192555	Eh
Kinetic Energy	2036.96546915	Eh
Virial Ratio	2.00256312
Dispersion correction	-0.018425058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.17004	-11.37665	1.79339
y	-4.27082	4.71259	0.44177
z	15.33253	-13.67079	1.66174
μ [Debye]			6.31513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1864564	Eh
Final Single Point Energy	-2042.20488146
CPCM Dielectric	-0.02174042	Eh
Nuclear Repulsion	1714.55524549	Eh
Dispersion correction	-0.018425058	Eh

Report data

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