Terbufos_CONF287_gas

Title:	Terbufos_CONF287_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391754
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_CONF287_gas
S	2.841721	-1.440004	0.770327
S	0.016545	-0.568755	1.335992
S	-0.929211	0.020167	-1.895284
P	-1.452311	-0.039780	-0.037966
O	-2.664629	-1.016180	0.314604
O	-1.977913	1.339116	0.595642
C	3.425234	-0.092199	-0.341891
C	3.371269	-0.540643	-1.796594
C	2.628671	1.191217	-0.147783
C	4.874822	0.117508	0.091151
C	1.113640	-1.651383	0.342737
C	-3.753083	-1.234998	-0.593154
C	-1.228590	2.549468	0.450284
C	-4.641548	-0.022846	-0.758931
C	-2.102465	3.702486	0.879639
H	2.347386	-0.693419	-2.139991
H	3.806817	0.229514	-2.437992
H	3.927934	-1.464591	-1.949869
H	3.095164	1.996714	-0.720847
H	2.597826	1.490328	0.899448
H	1.604611	1.092015	-0.506548
H	5.331527	0.893549	-0.525882
H	4.940907	0.436342	1.131979
H	5.467240	-0.790971	-0.025996
H	0.930630	-1.465465	-0.716339
H	0.853947	-2.686117	0.556694
H	-3.357920	-1.557956	-1.559218
H	-4.307741	-2.065811	-0.158804
H	-0.327233	2.491040	1.066656
H	-0.914507	2.665332	-0.590347
H	-5.514975	-0.297187	-1.351325
H	-4.988964	0.352349	0.202712
H	-4.129115	0.783489	-1.282441
H	-2.427502	3.594519	1.913559
H	-1.541325	4.633528	0.799926
H	-2.985135	3.787451	0.247022

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	1.842307
S1	C11	1.792701
S2	C11	1.833646
S2	P4	2.079691
S3	P4	1.930507
P4	O5	1.596051
P4	O6	1.605949
O5	C12	1.434098
O6	C13	1.430932
C7	C9	1.522940
C7	C10	1.527353
C7	C8	1.523212
C8	H18	1.089518
C8	H16	1.090687
C8	H17	1.092811
C9	H20	1.089546
C9	H19	1.093089
C9	H21	1.089611
C10	H23	1.090571
C10	H22	1.091581
C10	H24	1.090879
C11	H26	1.088068
C11	H25	1.090734
C12	H28	1.089291
C12	H27	1.092582
C12	C14	1.512007
C13	H30	1.093154
C13	C15	1.509124
C13	H29	1.093514
C14	H33	1.089416
C14	H31	1.090444
C14	H32	1.089140
C15	H35	1.089987
C15	H34	1.089172
C15	H36	1.089279

Total SCF energy

	Value	Units
Total Energy	-2042.18251061	Eh
Nuclear Repulsion	1702.04981446	Eh
Electronic Energy	-3744.23232507	Eh
One Electron Energy	-6198.84003503	Eh
Two Electron Energy	2454.60770997	Eh
Potential Energy	-4079.19450495	Eh
Kinetic Energy	2037.01199434	Eh
Virial Ratio	2.00253828
Dispersion correction	-0.018048113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.87397	-6.22638	-0.35240
y	12.56387	-11.95663	0.60724
z	-6.04245	5.88614	-0.15632
μ [Debye]			1.82826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18251061	Eh
Final Single Point Energy	-2042.20055872
Nuclear Repulsion	1702.04981446	Eh
Dispersion correction	-0.018048113	Eh

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