Terbufos_CONF418_gas

Title:	Terbufos_CONF418_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391668
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_CONF418_gas
S	2.682956	-1.568965	-0.295768
S	-0.163112	-1.425942	0.783226
S	-1.434505	0.726331	-1.551906
P	-1.488133	0.099635	0.273870
O	-2.903366	-0.470634	0.770856
O	-1.204117	1.179942	1.413490
C	3.190005	0.197792	-0.410167
C	4.640786	0.181801	0.066836
C	3.112719	0.679664	-1.853612
C	2.347817	1.084316	0.495105
C	0.933093	-1.562170	-0.685468
C	-3.612374	-1.427633	-0.026316
C	-1.768349	2.498948	1.332522
C	-4.793796	-0.777094	-0.706382
C	-0.710416	3.499731	0.931814
H	4.717298	-0.146731	1.103749
H	5.261461	-0.474527	-0.545199
H	5.059338	1.187981	0.001992
H	3.473752	1.708872	-1.923356
H	2.088605	0.676759	-2.229702
H	3.720840	0.061509	-2.513402
H	2.308860	0.704646	1.515153
H	2.774000	2.090786	0.518454
H	1.326931	1.181662	0.129670
H	0.665136	-0.784220	-1.401749
H	0.712550	-2.521334	-1.149489
H	-2.948680	-1.884805	-0.766058
H	-3.931269	-2.216101	0.655918
H	-2.604106	2.524083	0.628737
H	-2.165061	2.715508	2.324459
H	-4.465960	-0.014552	-1.411679
H	-5.361159	-1.527491	-1.257702
H	-5.463165	-0.317310	0.020282
H	0.137766	3.471436	1.615353
H	-0.351455	3.304484	-0.077937
H	-1.128906	4.506489	0.953861

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	1.841634
S1	C11	1.792744
S2	P4	2.083869
S2	C11	1.837739
S3	P4	1.931083
P4	O6	1.595764
P4	O5	1.604708
O5	C12	1.433186
O6	C13	1.436903
C7	C9	1.523715
C7	C10	1.521421
C7	C8	1.527270
C8	H17	1.091142
C8	H16	1.090402
C8	H18	1.091691
C9	H19	1.092922
C9	H20	1.090991
C9	H21	1.089610
C10	H24	1.088681
C10	H23	1.093233
C10	H22	1.089112
C11	H25	1.090901
C11	H26	1.088095
C12	H28	1.090330
C12	H27	1.093944
C12	C14	1.510447
C13	H30	1.090054
C13	C15	1.510416
C13	H29	1.092902
C14	H31	1.089216
C14	H32	1.090390
C14	H33	1.089723
C15	H34	1.089697
C15	H36	1.090496
C15	H35	1.089299

Total SCF energy

	Value	Units
Total Energy	-2042.17992193	Eh
Nuclear Repulsion	1712.99211003	Eh
Electronic Energy	-3755.17203196	Eh
One Electron Energy	-6220.75879567	Eh
Two Electron Energy	2465.58676371	Eh
Potential Energy	-4079.18310395	Eh
Kinetic Energy	2037.00318201	Eh
Virial Ratio	2.00254135
Dispersion correction	-0.018769201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.97602	-7.39609	-0.42007
y	12.79324	-12.31118	0.48206
z	-3.44189	3.52348	0.08160
μ [Debye]			1.63843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17992193	Eh
Final Single Point Energy	-2042.19869113
Nuclear Repulsion	1712.99211003	Eh
Dispersion correction	-0.018769201	Eh

Report data

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