Terbufos_CONF161_gas

Title:	Terbufos_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391842
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_CONF161_gas
S	1.647569	-1.362979	-0.858588
S	0.691522	1.448109	0.032988
S	-1.828482	-0.250971	-1.457052
P	-1.131481	0.444909	0.197267
O	-0.925819	-0.584847	1.398458
O	-1.991321	1.569751	0.946247
C	3.120552	-1.511191	0.234374
C	2.968549	-0.698568	1.513036
C	3.156985	-3.002211	0.567134
C	4.386786	-1.114945	-0.514265
C	1.502815	0.391625	-1.219023
C	-1.399845	-1.936286	1.342218
C	-2.637048	2.610550	0.200680
C	-2.877496	-2.030021	1.645459
C	-4.108807	2.310407	0.037706
H	2.030707	-0.920978	2.020583
H	3.792719	-0.929751	2.192806
H	2.990302	0.373899	1.325147
H	2.259226	-3.313112	1.102984
H	4.016820	-3.215830	1.204925
H	3.247286	-3.615926	-0.330319
H	4.385330	-0.060042	-0.792393
H	5.262388	-1.273593	0.119961
H	4.513453	-1.703898	-1.422159
H	2.475708	0.848391	-1.401873
H	0.923404	0.457804	-2.139074
H	-1.169765	-2.366862	0.365919
H	-0.811969	-2.468429	2.089703
H	-2.481133	3.527835	0.769056
H	-2.160633	2.742220	-0.774740
H	-3.116063	-1.580144	2.608547
H	-3.470168	-1.540037	0.873498
H	-3.177949	-3.077901	1.677946
H	-4.591724	2.170582	1.004581
H	-4.601194	3.142153	-0.467229
H	-4.258946	1.413735	-0.561763

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	1.840166
S1	C11	1.797082
S2	C11	1.828083
S2	P4	2.087280
S3	P4	1.925313
P4	O6	1.601738
P4	O5	1.595479
O5	C12	1.433266
O6	C13	1.433909
C7	C10	1.523424
C7	C9	1.528135
C7	C8	1.522642
C8	H18	1.089018
C8	H17	1.093064
C8	H16	1.089320
C9	H20	1.091662
C9	H19	1.090764
C9	H21	1.090973
C10	H22	1.090953
C10	H24	1.089579
C10	H23	1.092745
C11	H25	1.090225
C11	H26	1.089307
C12	H27	1.091555
C12	C14	1.511355
C12	H28	1.089728
C13	H29	1.090308
C13	C15	1.510868
C13	H30	1.093505
C14	H31	1.089423
C14	H33	1.090587
C14	H32	1.089618
C15	H35	1.090507
C15	H36	1.089002
C15	H34	1.089774

Total SCF energy

	Value	Units
Total Energy	-2042.17981929	Eh
Nuclear Repulsion	1738.90365971	Eh
Electronic Energy	-3781.08347900	Eh
One Electron Energy	-6272.93571594	Eh
Two Electron Energy	2491.85223694	Eh
Potential Energy	-4079.19988017	Eh
Kinetic Energy	2037.02006088	Eh
Virial Ratio	2.00253299
Dispersion correction	-0.018165718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.27647	-6.78916	0.48731
y	-8.00293	8.07854	0.07561
z	7.13372	-6.61924	0.51447
μ [Debye]			1.81142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17981929	Eh
Final Single Point Energy	-2042.19798501
Nuclear Repulsion	1738.90365971	Eh
Dispersion correction	-0.018165718	Eh

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