Terbufos_CONF275_gas

Title:	Terbufos_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391763
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_CONF275_gas
S	3.018032	-0.325425	0.996285
S	0.032311	-0.208798	1.338456
S	-0.898810	0.624868	-1.840160
P	-1.387513	0.542192	0.025236
O	-2.658499	-0.369286	0.382537
O	-1.773568	1.940058	0.700888
C	3.194373	-1.276001	-0.572843
C	4.415126	-2.157603	-0.318215
C	1.969832	-2.136715	-0.853070
C	3.466437	-0.331367	-1.737053
C	1.537365	0.655117	0.743262
C	-3.056946	-1.486749	-0.420312
C	-2.677904	2.848342	0.059510
C	-2.159443	-2.689858	-0.237408
C	-2.639367	4.156087	0.812768
H	4.629373	-2.750141	-1.209577
H	5.302860	-1.564403	-0.093663
H	4.247034	-2.847473	0.509348
H	2.161053	-2.766542	-1.725659
H	1.090391	-1.532991	-1.078147
H	1.733302	-2.784164	-0.009227
H	3.650411	-0.907100	-2.647250
H	2.616119	0.319669	-1.944439
H	4.339146	0.292989	-1.547733
H	1.653258	1.574530	1.313319
H	1.406168	0.917527	-0.307282
H	-4.074156	-1.710097	-0.099594
H	-3.090099	-1.188245	-1.470633
H	-2.381135	2.987065	-0.983353
H	-3.685358	2.423832	0.069453
H	-2.077476	-2.973340	0.811421
H	-2.576357	-3.536083	-0.784350
H	-1.157316	-2.507581	-0.624154
H	-3.329712	4.863118	0.353063
H	-2.934675	4.026005	1.853376
H	-1.642833	4.595891	0.790004

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	1.843055
S1	C11	1.793839
S2	C11	1.834610
S2	P4	2.074713
S3	P4	1.930121
P4	O5	1.604326
P4	O6	1.599867
O5	C12	1.432498
O6	C13	1.433237
C7	C10	1.523725
C7	C8	1.527185
C7	C9	1.522779
C8	H18	1.090429
C8	H17	1.091046
C8	H16	1.091572
C9	H19	1.093005
C9	H20	1.090210
C9	H21	1.089591
C10	H22	1.092599
C10	H23	1.090824
C10	H24	1.089625
C11	H26	1.090740
C11	H25	1.087987
C12	C14	1.512097
C12	H28	1.092418
C12	H27	1.089707
C13	H29	1.093105
C13	H30	1.093285
C13	C15	1.509662
C14	H31	1.089552
C14	H32	1.090440
C14	H33	1.089521
C15	H36	1.089507
C15	H35	1.089492
C15	H34	1.089861

Total SCF energy

	Value	Units
Total Energy	-2042.18263085	Eh
Nuclear Repulsion	1700.39963356	Eh
Electronic Energy	-3742.58226441	Eh
One Electron Energy	-6195.61623741	Eh
Two Electron Energy	2453.03397299	Eh
Potential Energy	-4079.18646817	Eh
Kinetic Energy	2037.00383732	Eh
Virial Ratio	2.00254236
Dispersion correction	-0.017908319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.00048	-6.57779	-0.57730
y	-5.91184	5.85303	-0.05881
z	-7.96017	7.67995	-0.28021
μ [Debye]			1.63795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18263085	Eh
Final Single Point Energy	-2042.20053917
Nuclear Repulsion	1700.39963356	Eh
Dispersion correction	-0.017908319	Eh

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