Terbufos_CONF47_gas

Title:	Terbufos_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391638
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_CONF47_gas
S	2.990691	-0.563520	1.020499
S	0.012504	-0.377342	1.339551
S	-0.886821	1.031777	-1.642392
P	-1.372187	0.659204	0.189729
O	-2.676902	-0.248244	0.406612
O	-1.691908	1.946505	1.084618
C	3.151110	-1.297538	-0.662447
C	4.315654	-2.273934	-0.512773
C	1.889101	-2.042520	-1.077370
C	3.499659	-0.219196	-1.680584
C	1.554939	0.504550	0.888590
C	-3.100922	-1.229125	-0.548741
C	-2.309615	3.114325	0.527332
C	-2.255115	-2.482337	-0.520195
C	-3.755574	2.894138	0.142459
H	4.519268	-2.748838	-1.474234
H	5.228316	-1.769357	-0.192232
H	4.089455	-3.060710	0.207405
H	2.069995	-2.566991	-2.019092
H	1.050648	-1.365140	-1.240990
H	1.593103	-2.776704	-0.328993
H	3.671162	-0.673899	-2.659328
H	2.690858	0.502144	-1.805751
H	4.401218	0.321968	-1.395062
H	1.698018	1.330936	1.581583
H	1.451843	0.914228	-0.116995
H	-4.132283	-1.452150	-0.277396
H	-3.100435	-0.788465	-1.548234
H	-2.227752	3.868022	1.309787
H	-1.729923	3.453758	-0.334531
H	-2.203063	-2.907902	0.481120
H	-2.696598	-3.228402	-1.181814
H	-1.239905	-2.292738	-0.866127
H	-4.199872	3.846728	-0.147422
H	-3.847091	2.218699	-0.707715
H	-4.333027	2.490146	0.972789

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	1.843047
S1	C11	1.794312
S2	C11	1.833086
S2	P4	2.076990
S3	P4	1.931595
P4	O5	1.603989
P4	O6	1.600060
O5	C12	1.433395
O6	C13	1.433853
C7	C10	1.523454
C7	C8	1.527061
C7	C9	1.523097
C8	H18	1.090339
C8	H17	1.091007
C8	H16	1.091513
C9	H19	1.092993
C9	H20	1.090238
C9	H21	1.089362
C10	H22	1.092752
C10	H23	1.090943
C10	H24	1.089582
C11	H26	1.090718
C11	H25	1.087945
C12	C14	1.512199
C12	H28	1.092322
C12	H27	1.089529
C13	H29	1.089494
C13	C15	1.512418
C13	H30	1.092733
C14	H31	1.089241
C14	H32	1.090532
C14	H33	1.089159
C15	H34	1.090348
C15	H35	1.089674
C15	H36	1.089087

Total SCF energy

	Value	Units
Total Energy	-2042.18178387	Eh
Nuclear Repulsion	1711.04535637	Eh
Electronic Energy	-3753.22714024	Eh
One Electron Energy	-6216.89010587	Eh
Two Electron Energy	2463.66296563	Eh
Potential Energy	-4079.18569969	Eh
Kinetic Energy	2037.00391582	Eh
Virial Ratio	2.00254190
Dispersion correction	-0.018532359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.06534	-4.58762	-0.52228
y	-7.31590	7.29304	-0.02286
z	-11.15577	10.78657	-0.36920
μ [Debye]			1.62676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18178387	Eh
Final Single Point Energy	-2042.20031623
Nuclear Repulsion	1711.04535637	Eh
Dispersion correction	-0.018532359	Eh

Report data

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