Terbufos_CONF507_gas

Title:	Terbufos_CONF507_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391626
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_CONF507_gas
S	2.685476	-1.464498	0.874586
S	-0.060226	-0.344248	1.390761
S	-1.021018	0.130007	-1.855196
P	-1.515716	0.198770	0.010020
O	-2.776815	-0.678291	0.439408
O	-1.946171	1.645647	0.559328
C	3.380369	-0.237039	-0.310599
C	3.305851	-0.772257	-1.735368
C	2.680165	1.111307	-0.205041
C	4.838238	-0.110711	0.127634
C	0.946426	-1.550932	0.444780
C	-3.966827	-0.707749	-0.365930
C	-1.144391	2.794725	0.263963
C	-4.119128	-2.064315	-1.010232
C	-1.811086	4.007811	0.864971
H	2.276698	-0.886007	-2.077917
H	3.790749	-0.072426	-2.420148
H	3.805867	-1.736024	-1.824898
H	3.205927	1.842316	-0.824713
H	2.669118	1.477537	0.821140
H	1.651828	1.064826	-0.563586
H	5.358396	-1.068590	0.081244
H	5.360478	0.582550	-0.534281
H	4.919913	0.272569	1.145268
H	0.783194	-1.388986	-0.621339
H	0.600885	-2.551950	0.694260
H	-4.795748	-0.489874	0.308077
H	-3.942507	0.075084	-1.127884
H	-0.142033	2.657371	0.681204
H	-1.041216	2.898333	-0.818979
H	-5.057257	-2.107110	-1.563859
H	-3.304887	-2.254891	-1.707946
H	-4.132921	-2.857554	-0.263671
H	-1.903964	3.918194	1.946539
H	-1.212908	4.893456	0.651070
H	-2.803780	4.164642	0.444656

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	1.842334
S1	C11	1.793460
S2	C11	1.834207
S2	P4	2.078405
S3	P4	1.930929
P4	O6	1.606388
P4	O5	1.594986
O5	C12	1.437208
O6	C13	1.431947
C7	C9	1.522979
C7	C10	1.527543
C7	C8	1.523804
C8	H18	1.089440
C8	H16	1.090612
C8	H17	1.092618
C9	H20	1.089630
C9	H19	1.093066
C9	H21	1.090042
C10	H24	1.090483
C10	H23	1.091548
C10	H22	1.090985
C11	H26	1.087969
C11	H25	1.090633
C12	C14	1.509501
C12	H27	1.090351
C12	H28	1.092700
C13	H30	1.092769
C13	C15	1.509063
C13	H29	1.094385
C14	H33	1.089391
C14	H32	1.089088
C14	H31	1.090147
C15	H35	1.089926
C15	H34	1.089241
C15	H36	1.089359

Total SCF energy

	Value	Units
Total Energy	-2042.18281699	Eh
Nuclear Repulsion	1693.82871832	Eh
Electronic Energy	-3736.01153531	Eh
One Electron Energy	-6182.39102623	Eh
Two Electron Energy	2446.37949092	Eh
Potential Energy	-4079.18788145	Eh
Kinetic Energy	2037.00506446	Eh
Virial Ratio	2.00254185
Dispersion correction	-0.017553231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.96074	-8.24011	-0.27937
y	7.40788	-6.84371	0.56417
z	-7.02707	6.83828	-0.18879
μ [Debye]			1.67059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18281699	Eh
Final Single Point Energy	-2042.20037022
Nuclear Repulsion	1693.82871832	Eh
Dispersion correction	-0.017553231	Eh

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