Terbufos_CONF97_gas

Title:	Terbufos_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391548
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_CONF97_gas
S	2.115967	-0.021149	-1.004885
S	0.052754	-0.914844	1.115470
S	-1.498647	0.163130	-1.730312
P	-1.592728	-0.028931	0.181925
O	-2.755900	-0.949802	0.775564
O	-1.863498	1.324428	1.001579
C	3.647341	-0.073189	0.015977
C	4.438445	-1.343233	-0.272823
C	4.435382	1.148365	-0.453141
C	3.340907	0.046160	1.503039
C	1.102885	-1.336279	-0.321593
C	-4.111713	-0.764629	0.338497
C	-1.362616	2.597887	0.581813
C	-4.544233	-1.938375	-0.507411
C	0.095444	2.797011	0.930890
H	3.891282	-2.243137	0.012612
H	4.687136	-1.423868	-1.330465
H	5.370660	-1.344096	0.297573
H	5.392778	1.192893	0.069552
H	3.896967	2.073968	-0.247007
H	4.643474	1.107617	-1.523342
H	2.722800	0.917202	1.717630
H	2.823336	-0.831172	1.891842
H	4.274006	0.141197	2.063992
H	0.463907	-1.695762	-1.126092
H	1.715893	-2.173653	0.011462
H	-4.716430	-0.678881	1.241872
H	-4.221149	0.167902	-0.221646
H	-1.520574	2.716494	-0.493061
H	-1.988049	3.327399	1.096315
H	-5.593561	-1.829051	-0.783128
H	-3.956474	-1.993225	-1.422944
H	-4.434695	-2.877315	0.034516
H	0.380373	3.824952	0.702855
H	0.278265	2.623362	1.991108
H	0.742355	2.136312	0.353289

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	1.795213
S1	C7	1.841188
S2	P4	2.089009
S2	C11	1.829080
S3	P4	1.924159
P4	O5	1.597930
P4	O6	1.605220
O5	C12	1.436505
O6	C13	1.431357
C7	C8	1.523897
C7	C9	1.527506
C7	C10	1.522990
C8	H16	1.091186
C8	H17	1.089475
C8	H18	1.092876
C9	H21	1.091005
C9	H20	1.090469
C9	H19	1.091695
C10	H24	1.092874
C10	H22	1.089413
C10	H23	1.090302
C11	H25	1.088457
C11	H26	1.089908
C12	H27	1.090469
C12	C14	1.510071
C12	H28	1.093321
C13	C15	1.512430
C13	H29	1.092873
C13	H30	1.089985
C14	H33	1.089629
C14	H31	1.090441
C14	H32	1.089344
C15	H35	1.089789
C15	H34	1.090801
C15	H36	1.090248

Total SCF energy

	Value	Units
Total Energy	-2042.17924196	Eh
Nuclear Repulsion	1713.44280301	Eh
Electronic Energy	-3755.62204497	Eh
One Electron Energy	-6221.95669541	Eh
Two Electron Energy	2466.33465044	Eh
Potential Energy	-4079.19168604	Eh
Kinetic Energy	2037.01244407	Eh
Virial Ratio	2.00253646
Dispersion correction	-0.017890077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.41285	-15.09473	0.31812
y	3.18731	-3.04133	0.14598
z	3.43894	-2.80875	0.63019
μ [Debye]			1.83231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17924196	Eh
Final Single Point Energy	-2042.19713204
Nuclear Repulsion	1713.44280301	Eh
Dispersion correction	-0.017890077	Eh

Report data

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