Terbufos_CONF183_gas

Title:	Terbufos_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391830
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_CONF183_gas
S	2.787599	-0.154706	0.968399
S	-0.199246	-0.025603	1.249003
S	-0.999995	0.911449	-1.915412
P	-1.665695	0.489961	-0.155832
O	-2.666457	-0.744601	0.000855
O	-2.614868	1.587491	0.511915
C	2.992973	-1.220974	-0.519393
C	4.173041	-2.117093	-0.148499
C	1.755115	-2.065125	-0.791750
C	3.338110	-0.371912	-1.736456
C	1.308933	0.799976	0.620076
C	-2.337263	-2.038309	-0.520422
C	-2.498304	2.980953	0.224018
C	-2.187066	-3.038711	0.601315
C	-1.270195	3.607444	0.847191
H	4.411509	-2.775621	-0.985723
H	5.067121	-1.534634	0.079367
H	3.944792	-2.742117	0.715382
H	0.913697	-1.453996	-1.119279
H	1.448374	-2.627205	0.089888
H	1.970973	-2.775537	-1.593767
H	2.518634	0.290942	-2.017654
H	4.224669	0.236102	-1.559191
H	3.533507	-1.016559	-2.596815
H	1.418160	1.755358	1.130132
H	1.189606	0.993246	-0.447049
H	-3.154421	-2.316817	-1.186856
H	-1.428910	-1.993817	-1.127618
H	-2.502701	3.135535	-0.857392
H	-3.405840	3.424203	0.632223
H	-1.337410	-2.796715	1.238987
H	-3.083853	-3.079394	1.219050
H	-2.023059	-4.032304	0.182881
H	-1.307400	4.689439	0.718543
H	-1.210808	3.394742	1.914091
H	-0.355953	3.256407	0.367723

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	1.841910
S1	C11	1.794213
S2	C11	1.830774
S2	P4	2.095195
S3	P4	1.927934
P4	O5	1.596940
P4	O6	1.597306
O5	C12	1.433101
O6	C13	1.427658
C7	C10	1.523571
C7	C8	1.527466
C7	C9	1.522847
C8	H18	1.090432
C8	H17	1.091128
C8	H16	1.091545
C9	H21	1.092937
C9	H19	1.090293
C9	H20	1.089637
C10	H24	1.092688
C10	H22	1.090866
C10	H23	1.089537
C11	H26	1.091031
C11	H25	1.088505
C12	H27	1.090618
C12	H28	1.093513
C12	C14	1.510516
C13	H30	1.089368
C13	H29	1.092411
C13	C15	1.512973
C14	H33	1.090510
C14	H32	1.089715
C14	H31	1.089543
C15	H35	1.089516
C15	H34	1.090251
C15	H36	1.090392

Total SCF energy

	Value	Units
Total Energy	-2042.17998413	Eh
Nuclear Repulsion	1721.94900947	Eh
Electronic Energy	-3764.12899360	Eh
One Electron Energy	-6238.45583982	Eh
Two Electron Energy	2474.32684622	Eh
Potential Energy	-4079.18804023	Eh
Kinetic Energy	2037.00805610	Eh
Virial Ratio	2.00253898
Dispersion correction	-0.019139062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.23308	-12.14189	0.09119
y	-8.08290	7.93386	-0.14904
z	-4.13945	4.06639	-0.07306
μ [Debye]			0.48139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17998413	Eh
Final Single Point Energy	-2042.19912319
Nuclear Repulsion	1721.94900947	Eh
Dispersion correction	-0.019139062	Eh

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