Terbufos_CONF302_gas

Title:	Terbufos_CONF302_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391741
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_CONF302_gas
S	1.872964	-0.480442	1.310310
S	0.365436	0.611756	-1.174267
S	-2.811711	0.095287	-1.741326
P	-1.540858	0.424353	-0.344860
O	-1.391920	-0.640067	0.835750
O	-1.762504	1.706464	0.589202
C	3.377953	-1.138000	0.481914
C	3.112286	-1.487889	-0.976052
C	4.530624	-0.148732	0.601395
C	3.697150	-2.405763	1.272515
C	1.393280	0.932569	0.309693
C	-1.211670	-2.029336	0.521490
C	-2.463870	2.865967	0.129505
C	-2.512066	-2.782943	0.672714
C	-1.619073	3.738327	-0.770944
H	2.926139	-0.604242	-1.586668
H	3.984720	-1.992662	-1.398510
H	2.251892	-2.147764	-1.080617
H	4.740913	0.091497	1.643034
H	4.327208	0.785194	0.075139
H	5.436307	-0.570638	0.159019
H	3.865431	-2.191513	2.328862
H	2.891392	-3.136886	1.197749
H	4.604638	-2.866874	0.877991
H	0.860726	1.620657	0.964639
H	2.271042	1.465360	-0.056638
H	-0.809488	-2.146577	-0.489226
H	-0.450960	-2.390474	1.211841
H	-3.380906	2.560752	-0.379393
H	-2.743692	3.399598	1.037483
H	-2.913475	-2.678882	1.680305
H	-3.257481	-2.429455	-0.037948
H	-2.342361	-3.844213	0.487046
H	-1.386002	3.239882	-1.711065
H	-2.166716	4.651757	-1.004810
H	-0.683363	4.022897	-0.289755

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	1.796644
S1	C7	1.839460
S2	C11	1.833445
S2	P4	2.087341
S3	P4	1.916630
P4	O6	1.601689
P4	O5	1.596563
O5	C12	1.435729
O6	C13	1.430973
C7	C8	1.522717
C7	C10	1.527796
C7	C9	1.523672
C8	H16	1.090108
C8	H18	1.089333
C8	H17	1.092890
C9	H19	1.089469
C9	H20	1.091119
C9	H21	1.092686
C10	H24	1.091699
C10	H22	1.090913
C10	H23	1.090586
C11	H26	1.090198
C11	H25	1.089051
C12	H28	1.088892
C12	C14	1.510570
C12	H27	1.094094
C13	H30	1.089719
C13	C15	1.511788
C13	H29	1.092286
C14	H31	1.089586
C14	H33	1.090672
C14	H32	1.088870
C15	H36	1.089989
C15	H34	1.089310
C15	H35	1.090395

Total SCF energy

	Value	Units
Total Energy	-2042.18095086	Eh
Nuclear Repulsion	1718.15119815	Eh
Electronic Energy	-3760.33214901	Eh
One Electron Energy	-6231.08794624	Eh
Two Electron Energy	2470.75579723	Eh
Potential Energy	-4079.19082746	Eh
Kinetic Energy	2037.00987659	Eh
Virial Ratio	2.00253856
Dispersion correction	-0.018212646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.17096	-16.95537	1.21559
y	-5.39341	5.58569	0.19227
z	4.34936	-3.90142	0.44794
μ [Debye]			3.32895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18095086	Eh
Final Single Point Energy	-2042.19916351
Nuclear Repulsion	1718.15119815	Eh
Dispersion correction	-0.018212646	Eh

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