Terbufos_CONF11_gas

Title:	Terbufos_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391878
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_CONF11_gas
S	1.953236	0.131947	-1.016083
S	-0.125844	-1.578312	0.540188
S	-1.778773	0.380651	-1.714297
P	-1.402555	0.015118	0.137241
O	-2.669134	-0.365746	1.048677
O	-0.742969	1.191810	0.990326
C	3.342005	-0.009389	0.182687
C	4.286028	-1.136090	-0.219438
C	4.052852	1.337646	0.052573
C	2.848000	-0.194624	1.612463
C	1.037728	-1.403002	-0.863023
C	-3.831596	-1.009224	0.515662
C	-1.134760	2.558800	0.794525
C	-3.605655	-2.468371	0.185944
C	-0.054488	3.313385	0.058197
H	5.139137	-1.172508	0.462629
H	3.802733	-2.113387	-0.172689
H	4.665196	-0.995466	-1.231395
H	3.399494	2.162148	0.342173
H	4.397030	1.518404	-0.967093
H	4.925971	1.357251	0.707755
H	3.691131	-0.112344	2.303542
H	2.107343	0.558160	1.879494
H	2.391779	-1.171400	1.768095
H	0.464927	-1.499993	-1.784879
H	1.699423	-2.266477	-0.789619
H	-4.588451	-0.902005	1.292590
H	-4.173779	-0.466847	-0.368944
H	-2.079912	2.619203	0.249318
H	-1.300394	2.969633	1.791019
H	-2.907405	-2.589468	-0.641560
H	-3.222751	-3.020293	1.043939
H	-4.553298	-2.919444	-0.110720
H	0.897558	3.250509	0.584596
H	0.081718	2.915056	-0.945575
H	-0.330614	4.365524	-0.020156

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	1.840028
S1	C11	1.793781
S2	P4	2.081196
S2	C11	1.831293
S3	P4	1.924408
P4	O6	1.596061
P4	O5	1.606236
O5	C12	1.431603
O6	C13	1.435444
C7	C9	1.528639
C7	C10	1.524012
C7	C8	1.523922
C8	H17	1.091269
C8	H18	1.089771
C8	H16	1.092857
C9	H19	1.091123
C9	H20	1.091261
C9	H21	1.091780
C10	H22	1.093266
C10	H24	1.089243
C10	H23	1.089294
C11	H25	1.089645
C11	H26	1.090329
C12	H27	1.089928
C12	C14	1.512902
C12	H28	1.092607
C13	H29	1.092800
C13	H30	1.090513
C13	C15	1.509492
C14	H31	1.089486
C14	H33	1.090644
C14	H32	1.089674
C15	H35	1.088474
C15	H36	1.090588
C15	H34	1.089698

Total SCF energy

	Value	Units
Total Energy	-2042.17926216	Eh
Nuclear Repulsion	1743.54563833	Eh
Electronic Energy	-3785.72490048	Eh
One Electron Energy	-6282.29659528	Eh
Two Electron Energy	2496.57169479	Eh
Potential Energy	-4079.19331074	Eh
Kinetic Energy	2037.01404858	Eh
Virial Ratio	2.00253568
Dispersion correction	-0.018680653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.71334	-14.44883	0.26452
y	2.75841	-2.88552	-0.12711
z	5.03322	-4.36347	0.66975
μ [Debye]			1.85863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17926216	Eh
Final Single Point Energy	-2042.19794281
Nuclear Repulsion	1743.54563833	Eh
Dispersion correction	-0.018680653	Eh

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