Terbufos_CONF191_gas

Title:	Terbufos_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391823
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_CONF191_gas
S	2.760995	-1.738205	0.215551
S	0.155363	-0.540349	1.139085
S	-1.210713	0.667407	-1.759982
P	-1.505485	0.068891	0.049800
O	-2.487129	-1.183838	0.203440
O	-2.134073	1.147410	1.057683
C	3.493922	-0.109698	-0.259632
C	4.954795	-0.449581	-0.551163
C	2.830777	0.464065	-1.502101
C	3.414096	0.875412	0.901547
C	1.005518	-1.580364	-0.106700
C	-3.603244	-1.382214	-0.674236
C	-1.958889	2.557652	0.875650
C	-4.693736	-0.350418	-0.491300
C	-0.562832	3.023098	1.221702
H	5.505532	0.465327	-0.778504
H	5.440378	-0.918951	0.306219
H	5.047242	-1.122717	-1.403233
H	2.833182	-0.248975	-2.327366
H	3.380064	1.350603	-1.827197
H	1.800973	0.775253	-1.321276
H	3.934874	1.800455	0.640240
H	2.383773	1.129327	1.144453
H	3.880053	0.468037	1.798484
H	0.804577	-1.182156	-1.101352
H	0.602126	-2.590618	-0.054145
H	-3.252249	-1.391759	-1.708948
H	-3.969309	-2.379086	-0.430964
H	-2.209163	2.826544	-0.153166
H	-2.695982	3.015585	1.534578
H	-5.005762	-0.279602	0.549834
H	-4.375051	0.635535	-0.828629
H	-5.561866	-0.635171	-1.086376
H	-0.280690	2.727761	2.231759
H	0.175731	2.625702	0.525730
H	-0.520643	4.111030	1.163223

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	1.847976
S1	C11	1.791775
S2	P4	2.077530
S2	C11	1.832041
S3	P4	1.928840
P4	O5	1.598925
P4	O6	1.604417
O5	C12	1.433660
O6	C13	1.432693
C7	C9	1.520755
C7	C10	1.524844
C7	C8	1.527960
C8	H18	1.089808
C8	H17	1.091422
C8	H16	1.091811
C9	H20	1.092407
C9	H21	1.090886
C9	H19	1.090639
C10	H22	1.093250
C10	H24	1.089755
C10	H23	1.088596
C11	H26	1.089082
C11	H25	1.090082
C12	H28	1.089467
C12	H27	1.092665
C12	C14	1.512363
C13	H29	1.092430
C13	C15	1.511743
C13	H30	1.089585
C14	H32	1.089704
C14	H33	1.090344
C14	H31	1.089190
C15	H35	1.089851
C15	H36	1.090319
C15	H34	1.089515

Total SCF energy

	Value	Units
Total Energy	-2042.18093464	Eh
Nuclear Repulsion	1711.53252470	Eh
Electronic Energy	-3753.71345935	Eh
One Electron Energy	-6217.82401033	Eh
Two Electron Energy	2464.11055098	Eh
Potential Energy	-4079.19708871	Eh
Kinetic Energy	2037.01615407	Eh
Virial Ratio	2.00253546
Dispersion correction	-0.018452794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.60908	-9.05290	-0.44382
y	10.61981	-10.06918	0.55062
z	-2.85194	2.83569	-0.01625
μ [Debye]			1.79809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18093464	Eh
Final Single Point Energy	-2042.19938744
Nuclear Repulsion	1711.5325247	Eh
Dispersion correction	-0.018452794	Eh

Report data

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