Terbufos_CONF116_gas

Title:	Terbufos_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391871
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_CONF116_gas
S	3.149587	0.394613	0.446177
S	0.212945	0.802506	0.935835
S	-1.017570	-0.712841	-1.854550
P	-1.406920	0.381022	-0.327096
O	-2.435086	-0.191349	0.768004
O	-2.088981	1.761250	-0.735811
C	3.227621	-1.391244	-0.004031
C	3.363071	-1.552406	-1.513207
C	4.496039	-1.877762	0.694138
C	2.017683	-2.158738	0.511870
C	1.595743	0.948583	-0.258854
C	-2.278622	-1.521458	1.286555
C	-2.533203	2.743282	0.209009
C	-3.240734	-2.476353	0.619972
C	-4.034246	2.692167	0.377336
H	2.473564	-1.208233	-2.042756
H	4.223513	-1.004875	-1.896532
H	3.491354	-2.608077	-1.764867
H	5.378581	-1.331475	0.357813
H	4.654097	-2.934159	0.469241
H	4.422379	-1.773665	1.777102
H	1.875148	-2.008605	1.581597
H	1.100762	-1.867373	-0.001435
H	2.162667	-3.227046	0.331542
H	1.714337	1.996602	-0.525895
H	1.340672	0.393422	-1.162793
H	-1.246929	-1.862719	1.162796
H	-2.469588	-1.449427	2.357521
H	-2.023989	2.619972	1.168679
H	-2.222730	3.706118	-0.197811
H	-4.272478	-2.146793	0.738137
H	-3.024185	-2.571345	-0.442882
H	-3.149121	-3.462943	1.075434
H	-4.355456	1.751444	0.820512
H	-4.355303	3.502395	1.032740
H	-4.541338	2.814681	-0.579042

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	1.793985
S1	C7	1.843383
S2	C11	1.833235
S2	P4	2.096809
S3	P4	1.918657
P4	O6	1.592886
P4	O5	1.607476
O5	C12	1.436164
O6	C13	1.433320
C7	C8	1.523789
C7	C10	1.522876
C7	C9	1.527424
C8	H16	1.090917
C8	H17	1.089536
C8	H18	1.092809
C9	H21	1.090446
C9	H20	1.091575
C9	H19	1.091066
C10	H22	1.089574
C10	H23	1.090468
C10	H24	1.093078
C11	H25	1.087989
C11	H26	1.091041
C12	H27	1.093694
C12	H28	1.090241
C12	C14	1.510568
C13	C15	1.511316
C13	H30	1.090389
C13	H29	1.093376
C14	H32	1.088841
C14	H31	1.089527
C14	H33	1.090504
C15	H35	1.090459
C15	H34	1.088366
C15	H36	1.089408

Total SCF energy

	Value	Units
Total Energy	-2042.18097179	Eh
Nuclear Repulsion	1701.19732905	Eh
Electronic Energy	-3743.37830084	Eh
One Electron Energy	-6197.08983571	Eh
Two Electron Energy	2453.71153487	Eh
Potential Energy	-4079.17418100	Eh
Kinetic Energy	2036.99320921	Eh
Virial Ratio	2.00254677
Dispersion correction	-0.018026215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.75895	-3.11894	-0.35999
y	-11.21178	11.14797	-0.06381
z	4.13175	-3.31425	0.81750
μ [Debye]			2.27626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18097179	Eh
Final Single Point Energy	-2042.198998
Nuclear Repulsion	1701.19732905	Eh
Dispersion correction	-0.018026215	Eh

Report data

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