Terbufos_CONF499_gas

Title:	Terbufos_CONF499_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391631
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_CONF499_gas
S	2.984936	-0.199587	1.043512
S	-0.008956	-0.051557	1.319482
S	-0.776415	0.716308	-1.911661
P	-1.419181	0.494609	-0.105964
O	-2.533624	-0.641223	0.106058
O	-2.141198	1.758121	0.551622
C	3.182856	-1.294334	-0.424882
C	1.948802	-2.154002	-0.664506
C	3.511257	-0.469777	-1.663332
C	4.373954	-2.173406	-0.047392
C	1.511436	0.756191	0.683200
C	-2.358946	-1.946069	-0.455335
C	-3.086951	2.551324	-0.179945
C	-3.602149	-2.752434	-0.170732
C	-3.024245	3.969675	0.332416
H	1.094951	-1.560387	-0.991903
H	2.161172	-2.879059	-1.454380
H	1.662039	-2.701037	0.233179
H	2.686699	0.183678	-1.951465
H	3.699763	-1.133086	-2.511074
H	4.398073	0.144475	-1.509192
H	4.605993	-2.850240	-0.871819
H	5.266837	-1.579633	0.154821
H	4.161538	-2.779505	0.833943
H	1.620208	1.717625	1.180912
H	1.396182	0.936831	-0.386443
H	-2.182007	-1.859916	-1.530558
H	-1.478055	-2.419160	-0.009900
H	-2.855962	2.518436	-1.247847
H	-4.081456	2.123895	-0.035141
H	-4.482050	-2.296594	-0.624309
H	-3.490079	-3.753488	-0.587098
H	-3.777549	-2.851321	0.900264
H	-3.761048	4.579322	-0.190877
H	-3.241638	4.021582	1.398667
H	-2.041860	4.407383	0.158133

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	1.842233
S1	C11	1.792913
S2	C11	1.835457
S2	P4	2.078203
S3	P4	1.929466
P4	O5	1.605320
P4	O6	1.596932
O5	C12	1.431187
O6	C13	1.434855
C7	C9	1.523647
C7	C10	1.527737
C7	C8	1.522937
C8	H17	1.093028
C8	H16	1.090243
C8	H18	1.089642
C9	H20	1.092785
C9	H19	1.090835
C9	H21	1.089728
C10	H24	1.090517
C10	H23	1.091190
C10	H22	1.091616
C11	H26	1.090894
C11	H25	1.088073
C12	C14	1.508899
C12	H27	1.093085
C12	H28	1.094622
C13	H29	1.093093
C13	H30	1.092110
C13	C15	1.509359
C14	H33	1.089760
C14	H31	1.089839
C14	H32	1.089968
C15	H36	1.089515
C15	H35	1.089424
C15	H34	1.090130

Total SCF energy

	Value	Units
Total Energy	-2042.18353492	Eh
Nuclear Repulsion	1685.53909682	Eh
Electronic Energy	-3727.72263174	Eh
One Electron Energy	-6165.83111805	Eh
Two Electron Energy	2438.10848631	Eh
Potential Energy	-4079.18264890	Eh
Kinetic Energy	2036.99911398	Eh
Virial Ratio	2.00254513
Dispersion correction	-0.017094047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.54142	-4.05908	-0.51766
y	-7.83059	7.55958	-0.27101
z	-7.18775	6.92771	-0.26005
μ [Debye]			1.62564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18353492	Eh
Final Single Point Energy	-2042.20062897
Nuclear Repulsion	1685.53909682	Eh
Dispersion correction	-0.017094047	Eh

Report data

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