Terbufos_CONF133_gas

Title:	Terbufos_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391860
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_CONF133_gas
S	2.817068	0.444681	0.776734
S	-0.178413	0.455339	1.024284
S	-0.999939	-0.432333	-2.158281
P	-1.622224	0.273675	-0.486066
O	-2.750052	-0.552795	0.300500
O	-2.324760	1.693656	-0.656022
C	3.108211	-1.175969	-0.053009
C	3.352692	-0.976777	-1.543900
C	4.376006	-1.694612	0.623402
C	1.955207	-2.144332	0.176705
C	1.277039	1.023972	0.063339
C	-2.783716	-1.985063	0.327992
C	-2.754203	2.501851	0.447329
C	-2.160439	-2.535724	1.590795
C	-1.938831	3.772468	0.499300
H	3.611485	-1.931877	-2.007012
H	2.464847	-0.608291	-2.059478
H	4.170029	-0.279275	-1.724730
H	5.214986	-1.009652	0.490699
H	4.657338	-2.653424	0.183935
H	4.226187	-1.847490	1.692812
H	1.733413	-2.257503	1.237612
H	1.045446	-1.825805	-0.331991
H	2.221435	-3.126131	-0.223125
H	1.303096	2.111937	0.076899
H	1.164382	0.699031	-0.971762
H	-3.838523	-2.253907	0.266347
H	-2.288819	-2.382979	-0.561552
H	-3.810219	2.716778	0.280663
H	-2.676139	1.960480	1.393083
H	-1.093563	-2.321265	1.641488
H	-2.636369	-2.124868	2.480740
H	-2.286460	-3.618474	1.613270
H	-0.892055	3.557222	0.714055
H	-1.995795	4.318997	-0.441436
H	-2.314682	4.421265	1.291074

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	1.843840
S1	C11	1.793377
S2	C11	1.834421
S2	P4	2.097320
S3	P4	1.918851
P4	O6	1.593357
P4	O5	1.604286
O5	C12	1.432927
O6	C13	1.433521
C7	C8	1.523878
C7	C10	1.523126
C7	C9	1.527687
C8	H18	1.089609
C8	H17	1.090812
C8	H16	1.092549
C9	H20	1.091604
C9	H21	1.090621
C9	H19	1.091177
C10	H24	1.093010
C10	H23	1.089906
C10	H22	1.089736
C11	H25	1.088361
C11	H26	1.090739
C12	C14	1.512076
C12	H28	1.092954
C12	H27	1.090273
C13	C15	1.510629
C13	H29	1.090477
C13	H30	1.092532
C14	H31	1.089397
C14	H32	1.089639
C14	H33	1.090291
C15	H36	1.090462
C15	H34	1.090042
C15	H35	1.089460

Total SCF energy

	Value	Units
Total Energy	-2042.18036006	Eh
Nuclear Repulsion	1713.53970636	Eh
Electronic Energy	-3755.72006642	Eh
One Electron Energy	-6221.72428169	Eh
Two Electron Energy	2466.00421528	Eh
Potential Energy	-4079.17915817	Eh
Kinetic Energy	2036.99879811	Eh
Virial Ratio	2.00254372
Dispersion correction	-0.018584432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.95949	-10.25675	-0.29726
y	-7.82230	7.67125	-0.15104
z	5.26735	-4.48891	0.77844
μ [Debye]			2.15250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18036006	Eh
Final Single Point Energy	-2042.19894449
Nuclear Repulsion	1713.53970636	Eh
Dispersion correction	-0.018584432	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License