Terbufos_CONF204_gas

Title:	Terbufos_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391818
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_CONF204_gas
S	2.027625	0.085003	-0.977761
S	-0.129902	-1.398474	0.690208
S	-1.580163	0.231842	-1.922289
P	-1.431411	0.075205	-0.011324
O	-2.769928	-0.319944	0.781434
O	-0.995017	1.376154	0.799180
C	3.375643	0.088754	0.273437
C	4.144680	1.369820	-0.049650
C	2.829449	0.154769	1.694146
C	4.288274	-1.117750	0.093346
C	1.097862	-1.417724	-0.663457
C	-3.562711	-1.438150	0.370914
C	-1.134274	2.712250	0.298851
C	-4.967404	-1.245427	0.890966
C	0.217551	3.385344	0.273992
H	4.543696	1.356377	-1.064800
H	3.513515	2.253325	0.056192
H	4.985069	1.477376	0.638606
H	2.312242	-0.760104	1.980404
H	2.124595	0.977545	1.812030
H	3.652828	0.301797	2.397994
H	3.772489	-2.058663	0.289359
H	4.697156	-1.159954	-0.915793
H	5.122856	-1.063319	0.796325
H	0.570356	-1.640120	-1.590212
H	1.753098	-2.260350	-0.442007
H	-3.563010	-1.514494	-0.719897
H	-3.118203	-2.353972	0.769939
H	-1.573357	2.700004	-0.700969
H	-1.825163	3.230831	0.965893
H	-5.424393	-0.352377	0.466151
H	-5.580585	-2.102613	0.612891
H	-4.983695	-1.158745	1.976862
H	0.107079	4.419133	-0.055065
H	0.675529	3.395073	1.263172
H	0.888274	2.873659	-0.414983

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	1.839202
S1	C11	1.794836
S2	P4	2.087535
S2	C11	1.827617
S3	P4	1.923135
P4	O5	1.605066
P4	O6	1.593683
O5	C12	1.430880
O6	C13	1.433483
C7	C8	1.528703
C7	C9	1.523516
C7	C10	1.523476
C8	H18	1.091567
C8	H16	1.090836
C8	H17	1.090941
C9	H21	1.093148
C9	H20	1.089806
C9	H19	1.089238
C10	H22	1.090767
C10	H24	1.092552
C10	H23	1.089645
C11	H26	1.090134
C11	H25	1.089311
C12	H27	1.093479
C12	H28	1.093407
C12	C14	1.510218
C13	C15	1.510333
C13	H30	1.091421
C13	H29	1.092055
C14	H32	1.089993
C14	H33	1.089472
C14	H31	1.089424
C15	H35	1.090099
C15	H34	1.090506
C15	H36	1.089210

Total SCF energy

	Value	Units
Total Energy	-2042.18074224	Eh
Nuclear Repulsion	1723.76869690	Eh
Electronic Energy	-3765.94943914	Eh
One Electron Energy	-6242.62630303	Eh
Two Electron Energy	2476.67686390	Eh
Potential Energy	-4079.18942754	Eh
Kinetic Energy	2037.00868530	Eh
Virial Ratio	2.00253905
Dispersion correction	-0.017836093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.47903	-13.11327	0.36576
y	4.76320	-4.90316	-0.13996
z	7.68475	-6.96794	0.71681
μ [Debye]			2.07617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18074224	Eh
Final Single Point Energy	-2042.19857833
Nuclear Repulsion	1723.7686969	Eh
Dispersion correction	-0.017836093	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License