Terbufos_CONF553_gas

Title:	Terbufos_CONF553_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391603
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_CONF553_gas
S	2.060658	0.206434	1.284571
S	0.245184	-1.204634	-0.781376
S	-2.437831	0.242329	-2.014332
P	-1.478674	-0.124564	-0.395502
O	-2.207358	-1.002536	0.726464
O	-1.033984	1.135019	0.494506
C	3.692356	-0.117607	0.495531
C	3.561185	-0.352159	-1.003663
C	4.476223	1.167592	0.754024
C	4.386981	-1.294286	1.169821
C	1.072363	-1.229623	0.854675
C	-3.569387	-0.718024	1.087656
C	-0.480006	2.306978	-0.120832
C	-4.503610	-1.727357	0.463880
C	-1.517301	3.402869	-0.190484
H	3.058519	-1.291338	-1.235789
H	3.006114	0.449120	-1.489522
H	4.555525	-0.401958	-1.454566
H	4.563096	1.380467	1.820463
H	4.005835	2.025521	0.272448
H	5.486291	1.070263	0.351477
H	3.836680	-2.227406	1.039569
H	5.376685	-1.447197	0.732340
H	4.510276	-1.123348	2.238763
H	1.680741	-2.134374	0.855813
H	0.322863	-1.356339	1.633544
H	-3.605903	-0.760040	2.176495
H	-3.848185	0.295671	0.787991
H	0.371210	2.592737	0.495752
H	-0.096201	2.073754	-1.117921
H	-4.236715	-2.743951	0.750247
H	-5.524192	-1.539560	0.798716
H	-4.483136	-1.654012	-0.622302
H	-2.344027	3.118021	-0.839773
H	-1.911735	3.635487	0.798715
H	-1.067051	4.311059	-0.593031

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	1.841202
S1	C11	1.795494
S2	P4	2.070540
S2	C11	1.833443
S3	P4	1.917082
P4	O5	1.600195
P4	O6	1.605121
O5	C12	1.437543
O6	C13	1.434929
C7	C8	1.523090
C7	C9	1.527417
C7	C10	1.523727
C8	H17	1.089133
C8	H18	1.092934
C8	H16	1.090235
C9	H19	1.090942
C9	H20	1.090515
C9	H21	1.091675
C10	H24	1.089522
C10	H22	1.091105
C10	H23	1.092834
C11	H26	1.088322
C11	H25	1.090275
C12	H27	1.090261
C12	C14	1.510173
C12	H28	1.093209
C13	H30	1.093566
C13	C15	1.510566
C13	H29	1.089221
C14	H33	1.088848
C14	H32	1.090399
C14	H31	1.089359
C15	H36	1.090678
C15	H34	1.089124
C15	H35	1.090048

Total SCF energy

	Value	Units
Total Energy	-2042.18056782	Eh
Nuclear Repulsion	1703.95732970	Eh
Electronic Energy	-3746.13789752	Eh
One Electron Energy	-6202.78148371	Eh
Two Electron Energy	2456.64358619	Eh
Potential Energy	-4079.19398134	Eh
Kinetic Energy	2037.01341352	Eh
Virial Ratio	2.00253663
Dispersion correction	-0.017614883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.25981	-13.41897	0.84085
y	4.42889	-4.35355	0.07534
z	6.80704	-5.85351	0.95353
μ [Debye]			3.23710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18056782	Eh
Final Single Point Energy	-2042.1981827
Nuclear Repulsion	1703.9573297	Eh
Dispersion correction	-0.017614883	Eh

Report data

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