Terbufos_CONF149_gas

Title:	Terbufos_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391851
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_CONF149_gas
S	2.082345	0.118764	-0.945526
S	0.116213	-1.218208	1.025651
S	-1.551769	0.055211	-1.658738
P	-1.531766	-0.178634	0.250836
O	-2.731571	-1.007803	0.901155
O	-1.606764	1.151268	1.142486
C	3.628804	0.050486	0.051501
C	4.296188	1.397313	-0.220677
C	3.339660	-0.094709	1.539647
C	4.524424	-1.081043	-0.438793
C	1.183594	-1.355852	-0.450792
C	-4.023456	-1.076547	0.285289
C	-0.680917	2.223913	0.922603
C	-4.789012	0.223674	0.380786
C	-1.339250	3.343546	0.150493
H	3.683466	2.225771	0.136160
H	5.256835	1.443565	0.295743
H	4.484358	1.547801	-1.284670
H	2.913656	-1.067166	1.787480
H	2.647371	0.668747	1.892538
H	4.270840	0.000107	2.103800
H	4.059867	-2.059535	-0.307741
H	4.767331	-0.965196	-1.494407
H	5.459395	-1.093746	0.126786
H	0.565716	-1.650341	-1.297403
H	1.864721	-2.179154	-0.234342
H	-3.913368	-1.382638	-0.757845
H	-4.540445	-1.873813	0.818029
H	-0.371104	2.558136	1.913643
H	0.213682	1.867651	0.401983
H	-5.799684	0.075534	-0.001034
H	-4.862936	0.567921	1.411500
H	-4.322583	1.007508	-0.215218
H	-0.649350	4.182911	0.058641
H	-1.611607	3.017986	-0.852435
H	-2.235508	3.699401	0.658311

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	1.841266
S1	C11	1.796387
S2	P4	2.096876
S2	C11	1.827056
S3	P4	1.923943
P4	O5	1.596862
P4	O6	1.602905
O5	C12	1.432824
O6	C13	1.433914
C7	C9	1.522913
C7	C8	1.527555
C7	C10	1.524100
C8	H16	1.090460
C8	H18	1.090933
C8	H17	1.091637
C9	H21	1.092865
C9	H20	1.089340
C9	H19	1.090217
C10	H22	1.091070
C10	H23	1.089378
C10	H24	1.092800
C11	H25	1.088691
C11	H26	1.090234
C12	C14	1.511876
C12	H28	1.089368
C12	H27	1.092675
C13	H30	1.094658
C13	H29	1.090802
C13	C15	1.511004
C14	H32	1.089193
C14	H31	1.090500
C14	H33	1.089574
C15	H36	1.089858
C15	H34	1.090382
C15	H35	1.089051

Total SCF energy

	Value	Units
Total Energy	-2042.17956670	Eh
Nuclear Repulsion	1716.33870298	Eh
Electronic Energy	-3758.51826968	Eh
One Electron Energy	-6227.69556641	Eh
Two Electron Energy	2469.17729673	Eh
Potential Energy	-4079.19275088	Eh
Kinetic Energy	2037.01318418	Eh
Virial Ratio	2.00253625
Dispersion correction	-0.017702279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.10764	-12.62029	0.48735
y	8.98635	-8.87833	0.10803
z	3.28019	-2.70191	0.57827
μ [Debye]			1.94175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1795667	Eh
Final Single Point Energy	-2042.19726898
Nuclear Repulsion	1716.33870298	Eh
Dispersion correction	-0.017702279	Eh

Report data

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