Terbufos_CONF281_gas

Title:	Terbufos_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391756
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_CONF281_gas
S	2.078429	0.007595	-1.088886
S	-0.047042	-1.535676	0.575425
S	-1.693959	0.258205	-1.806900
P	-1.345171	0.015390	0.068994
O	-2.611298	-0.357652	0.982633
O	-0.763996	1.266274	0.868824
C	3.318935	0.012380	0.274704
C	4.394522	0.974708	-0.227533
C	2.710011	0.548083	1.565824
C	3.917214	-1.370221	0.489699
C	1.094317	-1.472033	-0.850770
C	-3.556919	-1.353246	0.578718
C	-1.138353	2.609697	0.525188
C	-4.937502	-0.914014	1.002436
C	-0.042210	3.282249	-0.265188
H	3.979461	1.959598	-0.448996
H	5.159206	1.106439	0.540861
H	4.879558	0.601169	-1.129635
H	1.910281	-0.089518	1.936393
H	2.294109	1.544277	1.420710
H	3.479416	0.610742	2.339949
H	3.191054	-2.070884	0.904256
H	4.313321	-1.786990	-0.437287
H	4.738420	-1.306867	1.207231
H	0.500394	-1.570360	-1.759862
H	1.713199	-2.363748	-0.758167
H	-3.518611	-1.494455	-0.504629
H	-3.281678	-2.299259	1.050664
H	-2.074844	2.619115	-0.037038
H	-1.315645	3.117964	1.473203
H	-5.226321	0.008365	0.499502
H	-5.663959	-1.682794	0.738070
H	-4.994469	-0.754160	2.078842
H	-0.320581	4.317129	-0.467989
H	0.897344	3.286763	0.286417
H	0.119787	2.775492	-1.214926

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	1.843436
S1	C11	1.792896
S2	P4	2.085046
S2	C11	1.827781
S3	P4	1.923432
P4	O6	1.594429
P4	O5	1.605296
O5	C12	1.431277
O6	C13	1.436320
C7	C8	1.528138
C7	C9	1.524715
C7	C10	1.521758
C8	H17	1.092027
C8	H18	1.090220
C8	H16	1.091481
C9	H21	1.093243
C9	H20	1.089236
C9	H19	1.087853
C10	H22	1.090915
C10	H24	1.092358
C10	H23	1.090825
C11	H25	1.090349
C11	H26	1.089379
C12	H27	1.093183
C12	H28	1.092443
C12	C14	1.509461
C13	H29	1.092338
C13	H30	1.090184
C13	C15	1.509487
C14	H32	1.090253
C14	H33	1.089701
C14	H31	1.089560
C15	H36	1.088599
C15	H34	1.090686
C15	H35	1.089518

Total SCF energy

	Value	Units
Total Energy	-2042.18041564	Eh
Nuclear Repulsion	1732.93928247	Eh
Electronic Energy	-3775.11969812	Eh
One Electron Energy	-6260.97807883	Eh
Two Electron Energy	2485.85838072	Eh
Potential Energy	-4079.19684814	Eh
Kinetic Energy	2037.01643249	Eh
Virial Ratio	2.00253507
Dispersion correction	-0.018355730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.56726	-11.36513	0.20213
y	5.59407	-5.71830	-0.12423
z	7.12395	-6.38221	0.74174
μ [Debye]			1.97946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18041564	Eh
Final Single Point Energy	-2042.19877137
Nuclear Repulsion	1732.93928247	Eh
Dispersion correction	-0.018355730	Eh

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