Terbufos_CONF315_gas

Title:	Terbufos_CONF315_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391732
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_CONF315_gas
S	2.041485	-0.344143	1.232731
S	0.364572	0.210625	-1.321550
S	-2.939097	0.008246	-1.440472
P	-1.445214	0.574275	-0.378299
O	-1.346899	-0.058108	1.094262
O	-1.315415	2.133535	-0.030961
C	3.371657	-1.375438	0.487095
C	4.617038	-0.538581	0.224382
C	3.659912	-2.418829	1.565347
C	2.906095	-2.065621	-0.788441
C	1.584504	0.792772	-0.079179
C	-1.864664	-1.358656	1.400405
C	-2.469603	2.870777	0.405035
C	-1.097042	-2.487359	0.748552
C	-3.000212	3.726674	-0.720481
H	4.976688	-0.064228	1.136910
H	5.417011	-1.169316	-0.171068
H	4.438366	0.244816	-0.513770
H	2.785314	-3.039590	1.763502
H	3.968196	-1.956518	2.504136
H	4.468134	-3.075306	1.237465
H	2.732200	-1.361417	-1.602253
H	3.674742	-2.764327	-1.127969
H	1.983649	-2.623501	-0.631710
H	1.205343	1.698210	0.390431
H	2.459005	1.087230	-0.659394
H	-1.803742	-1.428860	2.485930
H	-2.918539	-1.399426	1.114903
H	-3.247680	2.196350	0.771652
H	-2.138646	3.478691	1.247441
H	-1.489637	-3.438074	1.111514
H	-1.207775	-2.476092	-0.335416
H	-0.037046	-2.433543	0.991313
H	-3.832851	4.332986	-0.362342
H	-2.232318	4.399645	-1.100524
H	-3.358926	3.107854	-1.541714

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	1.795137
S1	C7	1.840897
S2	C11	1.835923
S2	P4	2.072990
S3	P4	1.918407
P4	O6	1.602742
P4	O5	1.605618
O5	C12	1.432909
O6	C13	1.437278
C7	C10	1.523185
C7	C9	1.527869
C7	C8	1.523260
C8	H16	1.089526
C8	H18	1.091102
C8	H17	1.092778
C9	H21	1.091646
C9	H20	1.090915
C9	H19	1.090656
C10	H22	1.090153
C10	H24	1.089358
C10	H23	1.092835
C11	H26	1.090003
C11	H25	1.088170
C12	H27	1.089497
C12	H28	1.092623
C12	C14	1.512655
C13	H30	1.090293
C13	H29	1.093007
C13	C15	1.510262
C14	H33	1.088770
C14	H32	1.089668
C14	H31	1.090748
C15	H35	1.089488
C15	H34	1.090489
C15	H36	1.089054

Total SCF energy

	Value	Units
Total Energy	-2042.17915780	Eh
Nuclear Repulsion	1715.91045236	Eh
Electronic Energy	-3758.08961016	Eh
One Electron Energy	-6226.73200411	Eh
Two Electron Energy	2468.64239394	Eh
Potential Energy	-4079.18709429	Eh
Kinetic Energy	2037.00793649	Eh
Virial Ratio	2.00253864
Dispersion correction	-0.018489716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.86306	-14.92360	0.93946
y	-7.13715	7.18973	0.05259
z	6.56379	-5.76225	0.80153
μ [Debye]			3.14178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1791578	Eh
Final Single Point Energy	-2042.19764752
Nuclear Repulsion	1715.91045236	Eh
Dispersion correction	-0.018489716	Eh

Report data

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