Terbufos_CONF523_gas

Title:	Terbufos_CONF523_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391611
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_CONF523_gas
S	1.569475	-1.692498	0.942916
S	-0.108816	0.454919	2.203590
S	0.176714	2.516860	-0.511817
P	-0.862784	1.181763	0.390702
O	-1.133877	-0.072384	-0.562517
O	-2.294450	1.618254	0.972855
C	2.836053	-1.580203	-0.389513
C	2.383141	-0.639307	-1.498325
C	4.179846	-1.151241	0.186086
C	2.926670	-3.008913	-0.921991
C	1.554802	-0.027074	1.651611
C	-1.885408	-1.223814	-0.163075
C	-3.021819	2.727204	0.428651
C	-1.651701	-2.312231	-1.181078
C	-3.633403	2.407232	-0.916624
H	2.267007	0.390519	-1.160464
H	3.123077	-0.633322	-2.302804
H	1.426687	-0.950015	-1.916073
H	4.944086	-1.168124	-0.594795
H	4.499616	-1.817523	0.987287
H	4.149863	-0.135272	0.582069
H	1.969165	-3.351114	-1.318176
H	3.653777	-3.051574	-1.735266
H	3.245806	-3.709291	-0.149268
H	2.178702	0.025385	2.542909
H	1.917582	0.717530	0.941025
H	-1.563109	-1.554522	0.827179
H	-2.944628	-0.960137	-0.105628
H	-3.791433	2.947040	1.167614
H	-2.361852	3.594523	0.356528
H	-0.600741	-2.597990	-1.201110
H	-2.237150	-3.192692	-0.916004
H	-1.949338	-1.997606	-2.180955
H	-4.273407	1.526518	-0.865375
H	-4.245504	3.246951	-1.246827
H	-2.867027	2.240227	-1.673308

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	1.841792
S1	C11	1.810000
S2	P4	2.093641
S2	C11	1.817862
S3	P4	1.917702
P4	O6	1.605956
P4	O5	1.598438
O5	C12	1.431832
O6	C13	1.433525
C7	C9	1.523516
C7	C10	1.527402
C7	C8	1.523115
C8	H17	1.093036
C8	H16	1.090036
C8	H18	1.088971
C9	H21	1.090823
C9	H20	1.090003
C9	H19	1.092759
C10	H23	1.091751
C10	H22	1.091274
C10	H24	1.090632
C11	H26	1.091319
C11	H25	1.089227
C12	H27	1.092633
C12	H28	1.093057
C12	C14	1.508509
C13	H30	1.092246
C13	H29	1.089358
C13	C15	1.512013
C14	H31	1.089301
C14	H33	1.089647
C14	H32	1.090058
C15	H36	1.089859
C15	H35	1.090335
C15	H34	1.089903

Total SCF energy

	Value	Units
Total Energy	-2042.18005690	Eh
Nuclear Repulsion	1738.42061260	Eh
Electronic Energy	-3780.60066950	Eh
One Electron Energy	-6271.70503442	Eh
Two Electron Energy	2491.10436492	Eh
Potential Energy	-4079.18564473	Eh
Kinetic Energy	2037.00558783	Eh
Virial Ratio	2.00254023
Dispersion correction	-0.019582746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.39146	-5.80012	-0.40866
y	-13.07155	12.50872	-0.56282
z	-13.62740	13.42506	-0.20235
μ [Debye]			1.84121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1800569	Eh
Final Single Point Energy	-2042.19963965
Nuclear Repulsion	1738.4206126	Eh
Dispersion correction	-0.019582746	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License