Terbufos_CONF214_gas

Title:	Terbufos_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391815
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_CONF214_gas
S	1.665959	-1.038030	-1.006281
S	0.684470	1.467715	0.531253
S	-1.678119	0.451284	-1.690125
P	-1.206755	0.674548	0.162195
O	-1.253370	-0.620245	1.090538
O	-2.114679	1.683640	1.019104
C	2.996686	-1.561769	0.150113
C	2.917793	-3.087352	0.109492
C	4.356726	-1.099012	-0.357254
C	2.747969	-1.067339	1.568845
C	1.612572	0.750147	-0.874165
C	-2.177658	-1.692027	0.847000
C	-2.458590	2.970649	0.488218
C	-1.474932	-2.867545	0.212318
C	-3.876854	2.975632	-0.031497
H	3.061767	-3.473699	-0.900722
H	3.698753	-3.513018	0.742628
H	1.955921	-3.447137	0.476885
H	4.554234	-1.471884	-1.362013
H	5.148467	-1.462090	0.302881
H	4.436767	-0.010944	-0.380071
H	1.743655	-1.316719	1.909578
H	3.469277	-1.528745	2.248241
H	2.865366	0.012153	1.656622
H	2.610805	1.184617	-0.811034
H	1.150238	1.105350	-1.794238
H	-2.591017	-1.953827	1.821506
H	-3.002202	-1.354790	0.214317
H	-2.335470	3.677136	1.309635
H	-1.760069	3.262542	-0.301187
H	-2.174269	-3.698090	0.108390
H	-1.096033	-2.609049	-0.774749
H	-0.638057	-3.204681	0.823886
H	-3.985171	2.294671	-0.874340
H	-4.583816	2.687326	0.745920
H	-4.140104	3.978454	-0.369754

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	C11	1.793846
S1	C7	1.839126
S2	C11	1.830704
S2	P4	2.083759
S3	P4	1.924349
P4	O6	1.605268
P4	O5	1.593889
O5	C12	1.436083
O6	C13	1.434053
C7	C8	1.528162
C7	C9	1.523573
C7	C10	1.522866
C8	H16	1.091112
C8	H18	1.090697
C8	H17	1.091765
C9	H21	1.091247
C9	H20	1.092912
C9	H19	1.089763
C10	H22	1.089466
C10	H24	1.089399
C10	H23	1.093051
C11	H26	1.089246
C11	H25	1.090513
C12	H28	1.092652
C12	H27	1.090443
C12	C14	1.509466
C13	H29	1.090417
C13	C15	1.510497
C13	H30	1.093752
C14	H32	1.088433
C14	H31	1.090724
C14	H33	1.089971
C15	H36	1.090583
C15	H34	1.088956
C15	H35	1.089630

Total SCF energy

	Value	Units
Total Energy	-2042.17949511	Eh
Nuclear Repulsion	1737.85905730	Eh
Electronic Energy	-3780.03855240	Eh
One Electron Energy	-6270.87700040	Eh
Two Electron Energy	2490.83844799	Eh
Potential Energy	-4079.20032488	Eh
Kinetic Energy	2037.02082978	Eh
Virial Ratio	2.00253246
Dispersion correction	-0.018389014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.23546	-8.83967	0.39579
y	-10.72130	10.71173	-0.00957
z	4.47288	-3.85686	0.61602
μ [Debye]			1.86129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17949511	Eh
Final Single Point Energy	-2042.19788412
Nuclear Repulsion	1737.8590573	Eh
Dispersion correction	-0.018389014	Eh

Report data

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