Terbufos_CONF611_gas

Title:	Terbufos_CONF611_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391582
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_CONF611_gas
S	1.798419	-1.347468	-0.660367
S	0.561572	1.311073	0.325320
S	-1.570623	1.179859	-2.354096
P	-1.305208	0.833006	-0.491928
O	-1.594248	-0.704751	-0.151300
O	-2.156142	1.692170	0.565325
C	3.208985	-1.515806	0.510375
C	2.959240	-0.761160	1.809068
C	3.272215	-3.017208	0.783745
C	4.504643	-1.052791	-0.145058
C	1.617173	0.428244	-0.876672
C	-1.452077	-1.261052	1.159046
C	-3.502242	2.096696	0.287747
C	-1.466708	-2.764919	1.035136
C	-3.975377	2.954550	1.436186
H	3.765940	-0.968963	2.516555
H	2.929358	0.318897	1.663900
H	2.018124	-1.059952	2.269910
H	3.425798	-3.588285	-0.133061
H	2.357625	-3.375658	1.257945
H	4.105059	-3.235711	1.454906
H	4.488924	0.012640	-0.379916
H	5.347675	-1.215958	0.530891
H	4.698806	-1.597091	-1.068686
H	2.584892	0.928352	-0.844324
H	1.205072	0.594434	-1.873774
H	-0.512600	-0.925424	1.606390
H	-2.270317	-0.910790	1.794483
H	-3.528999	2.646963	-0.655273
H	-4.139621	1.215422	0.174021
H	-1.378886	-3.214011	2.025005
H	-2.393058	-3.121221	0.585464
H	-0.630344	-3.108268	0.427722
H	-3.963457	2.405318	2.377254
H	-3.353510	3.841991	1.548023
H	-4.998509	3.281456	1.251009

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	1.840834
S1	C11	1.797996
S2	C11	1.827147
S2	P4	2.093158
S3	P4	1.912700
P4	O5	1.601333
P4	O6	1.606249
O5	C12	1.430626
O6	C13	1.432716
C7	C9	1.527396
C7	C10	1.524042
C7	C8	1.522651
C8	H18	1.089657
C8	H16	1.092925
C8	H17	1.090179
C9	H21	1.091710
C9	H20	1.090792
C9	H19	1.090986
C10	H22	1.091123
C10	H23	1.092810
C10	H24	1.089518
C11	H25	1.089786
C11	H26	1.091631
C12	C14	1.509034
C12	H28	1.093609
C12	H27	1.093334
C13	H29	1.092152
C13	H30	1.093540
C13	C15	1.509531
C14	H31	1.090521
C14	H32	1.089624
C14	H33	1.089195
C15	H36	1.089934
C15	H34	1.089682
C15	H35	1.089393

Total SCF energy

	Value	Units
Total Energy	-2042.18018017	Eh
Nuclear Repulsion	1704.99780078	Eh
Electronic Energy	-3747.17798095	Eh
One Electron Energy	-6204.78202612	Eh
Two Electron Energy	2457.60404517	Eh
Potential Energy	-4079.18187988	Eh
Kinetic Energy	2037.00169970	Eh
Virial Ratio	2.00254221
Dispersion correction	-0.017836773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.45321	-10.06481	0.38840
y	-11.69474	11.36678	-0.32796
z	16.42703	-14.88243	1.54460
μ [Debye]			4.13320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18018017	Eh
Final Single Point Energy	-2042.19801695
Nuclear Repulsion	1704.99780078	Eh
Dispersion correction	-0.017836773	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License