Terbufos_CONF26_gas

Title:	Terbufos_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391774
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_CONF26_gas
S	2.045587	-0.133459	-0.983109
S	0.000960	-1.626711	0.810765
S	-1.531306	-0.057399	-1.777799
P	-1.232874	-0.089767	0.123051
O	-2.513652	-0.308286	1.060188
O	-0.617898	1.221590	0.791085
C	3.429952	0.007422	0.220033
C	4.076327	1.342988	-0.146517
C	2.931272	0.049286	1.658116
C	4.430881	-1.123428	0.021805
C	1.209890	-1.667741	-0.562205
C	-3.522230	-1.266013	0.715321
C	-0.523534	2.468635	0.091339
C	-4.742121	-0.568050	0.161741
C	-1.845037	3.202114	0.056231
H	4.431694	1.351409	-1.177896
H	3.378627	2.171905	-0.020314
H	4.933917	1.526741	0.503376
H	2.165222	0.811548	1.794180
H	3.764872	0.273448	2.328725
H	2.502959	-0.901159	1.973450
H	5.280276	-0.994750	0.697105
H	3.996576	-2.099630	0.242489
H	4.809279	-1.145156	-0.999798
H	0.681450	-1.973847	-1.464027
H	1.917491	-2.455765	-0.303958
H	-3.137174	-1.994589	-0.003141
H	-3.756776	-1.802632	1.635060
H	0.226248	3.038564	0.639684
H	-0.142828	2.296145	-0.917082
H	-5.533441	-1.295539	-0.021217
H	-5.123341	0.173639	0.863131
H	-4.512062	-0.072729	-0.780590
H	-2.249078	3.344614	1.057942
H	-1.704731	4.185249	-0.394595
H	-2.578974	2.664870	-0.543829

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	1.839528
S1	C11	1.797101
S2	P4	2.087461
S2	C11	1.829820
S3	P4	1.924406
P4	O5	1.601989
P4	O6	1.595030
O5	C12	1.432970
O6	C13	1.433063
C7	C8	1.528364
C7	C9	1.522668
C7	C10	1.523146
C8	H18	1.091598
C8	H16	1.090917
C8	H17	1.090787
C9	H20	1.093094
C9	H19	1.089215
C9	H21	1.089143
C10	H23	1.091005
C10	H22	1.092731
C10	H24	1.089647
C11	H26	1.090125
C11	H25	1.089143
C12	C14	1.510542
C12	H28	1.090363
C12	H27	1.093288
C13	H29	1.089805
C13	H30	1.091606
C13	C15	1.511818
C14	H33	1.089155
C14	H31	1.090367
C14	H32	1.089669
C15	H35	1.090635
C15	H36	1.089664
C15	H34	1.089486

Total SCF energy

	Value	Units
Total Energy	-2042.17981478	Eh
Nuclear Repulsion	1739.80808867	Eh
Electronic Energy	-3781.98790345	Eh
One Electron Energy	-6274.76155188	Eh
Two Electron Energy	2492.77364843	Eh
Potential Energy	-4079.20160335	Eh
Kinetic Energy	2037.02178857	Eh
Virial Ratio	2.00253214
Dispersion correction	-0.018233524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.61356	-9.23636	0.37720
y	7.45392	-7.43134	0.02259
z	4.59299	-3.98578	0.60721
μ [Debye]			1.81786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17981478	Eh
Final Single Point Energy	-2042.1980483
Nuclear Repulsion	1739.80808867	Eh
Dispersion correction	-0.018233524	Eh

Report data

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