Terbufos_CONF32_gas

Title:	Terbufos_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391727
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_CONF32_gas
S	2.091493	-0.186447	-0.998113
S	0.007380	-1.625439	0.804887
S	-1.585895	-0.108913	-1.776881
P	-1.235196	-0.094651	0.115110
O	-2.489158	-0.284831	1.093132
O	-0.596537	1.229050	0.731826
C	3.420521	-0.034240	0.267043
C	4.291831	1.095893	-0.281307
C	2.859015	0.359185	1.627630
C	4.237239	-1.315093	0.365468
C	1.187931	-1.685006	-0.589876
C	-3.515019	-1.242239	0.801507
C	-0.507781	2.456949	-0.001578
C	-4.744809	-0.548162	0.264297
C	-1.822485	3.202830	-0.021580
H	5.109970	1.298504	0.412440
H	4.724920	0.839321	-1.248581
H	3.722733	2.019486	-0.398601
H	2.267927	1.271752	1.563067
H	3.679589	0.532966	2.328726
H	2.218931	-0.414612	2.047114
H	5.085422	-1.161620	1.036485
H	3.658104	-2.142317	0.777738
H	4.626368	-1.618030	-0.606498
H	0.628315	-1.936712	-1.490458
H	1.856784	-2.516283	-0.369435
H	-3.155779	-1.992497	0.091971
H	-3.727632	-1.752416	1.741532
H	0.261419	3.032383	0.512985
H	-0.154300	2.255273	-1.014438
H	-4.537984	-0.080265	-0.697508
H	-5.546920	-1.273426	0.123806
H	-5.099902	0.215642	0.955845
H	-2.576929	2.658355	-0.588648
H	-2.198914	3.374846	0.986230
H	-1.684234	4.172778	-0.500583

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	1.841223
S1	C11	1.796875
S2	P4	2.088803
S2	C11	1.828281
S3	P4	1.924272
P4	O5	1.601598
P4	O6	1.593866
O5	C12	1.433201
O6	C13	1.433002
C7	C8	1.528748
C7	C9	1.523571
C7	C10	1.522268
C8	H16	1.091644
C8	H17	1.090419
C8	H18	1.091171
C9	H20	1.093196
C9	H19	1.089189
C9	H21	1.088318
C10	H23	1.090717
C10	H22	1.092352
C10	H24	1.089913
C11	H26	1.089486
C11	H25	1.089759
C12	C14	1.510868
C12	H28	1.090473
C12	H27	1.093335
C13	H29	1.089756
C13	H30	1.091562
C13	C15	1.511683
C14	H31	1.089391
C14	H32	1.090471
C14	H33	1.089829
C15	H36	1.090576
C15	H34	1.089589
C15	H35	1.089481

Total SCF energy

	Value	Units
Total Energy	-2042.18014085	Eh
Nuclear Repulsion	1738.33215541	Eh
Electronic Energy	-3780.51229626	Eh
One Electron Energy	-6271.77935971	Eh
Two Electron Energy	2491.26706345	Eh
Potential Energy	-4079.19764167	Eh
Kinetic Energy	2037.01750082	Eh
Virial Ratio	2.00253441
Dispersion correction	-0.018304880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.44068	-9.09655	0.34413
y	7.49713	-7.47200	0.02513
z	5.00066	-4.37661	0.62405
μ [Debye]			1.81253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18014085	Eh
Final Single Point Energy	-2042.19844573
Nuclear Repulsion	1738.33215541	Eh
Dispersion correction	-0.018304880	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License