Terbufos_CONF234_gas

Title:	Terbufos_CONF234_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391796
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_CONF234_gas
S	2.089431	0.114928	-0.986888
S	0.068717	-1.640278	0.585398
S	-1.609388	0.119031	-1.815963
P	-1.291834	-0.147685	0.064391
O	-2.486768	-0.714795	0.961656
O	-0.870750	1.174498	0.870815
C	3.481285	0.063404	0.214829
C	4.173999	1.409479	0.004697
C	2.989932	-0.048618	1.651981
C	4.441888	-1.069728	-0.123424
C	1.239354	-1.457440	-0.802225
C	-3.782233	-0.100479	0.922194
C	-0.490409	2.405806	0.248297
C	-4.743822	-0.948774	0.124037
C	-1.675160	3.335243	0.123500
H	5.039796	1.484333	0.665303
H	4.525616	1.527954	-1.020969
H	3.508000	2.242093	0.234502
H	3.834283	0.061219	2.337399
H	2.524069	-1.011395	1.855404
H	2.257164	0.723153	1.884888
H	4.802367	-0.993698	-1.148990
H	5.306439	-1.038760	0.543957
H	3.982111	-2.050983	0.002451
H	0.689624	-1.608018	-1.731273
H	1.941272	-2.284673	-0.695813
H	-4.103430	-0.005977	1.960017
H	-3.726774	0.908919	0.504976
H	0.279574	2.832027	0.892082
H	-0.040454	2.216993	-0.726888
H	-5.739539	-0.504393	0.154740
H	-4.431426	-1.015001	-0.917756
H	-4.812068	-1.956895	0.532184
H	-2.414580	2.931235	-0.568233
H	-2.151528	3.509657	1.088393
H	-1.348099	4.299133	-0.267946

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	1.839575
S1	C11	1.796962
S2	P4	2.085757
S2	C11	1.824642
S3	P4	1.925541
P4	O5	1.598301
P4	O6	1.604930
O5	C12	1.434284
O6	C13	1.431191
C7	C9	1.522952
C7	C8	1.528374
C7	C10	1.523536
C8	H18	1.090693
C8	H17	1.090716
C8	H16	1.091608
C9	H19	1.093065
C9	H21	1.089415
C9	H20	1.088737
C10	H24	1.090917
C10	H23	1.092614
C10	H22	1.089730
C11	H26	1.090104
C11	H25	1.089957
C12	H27	1.090493
C12	C14	1.510401
C12	H28	1.093632
C13	H29	1.090412
C13	H30	1.090457
C13	C15	1.510981
C14	H33	1.089747
C14	H32	1.089638
C14	H31	1.090811
C15	H36	1.090542
C15	H34	1.090165
C15	H35	1.090122

Total SCF energy

	Value	Units
Total Energy	-2042.17919539	Eh
Nuclear Repulsion	1729.90478677	Eh
Electronic Energy	-3772.08398216	Eh
One Electron Energy	-6254.84726770	Eh
Two Electron Energy	2482.76328554	Eh
Potential Energy	-4079.19301920	Eh
Kinetic Energy	2037.01382381	Eh
Virial Ratio	2.00253576
Dispersion correction	-0.018298283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.29725	-9.87059	0.42666
y	9.08682	-8.65138	0.43544
z	5.64203	-4.91369	0.72834
μ [Debye]			2.41420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17919539	Eh
Final Single Point Energy	-2042.19749367
Nuclear Repulsion	1729.90478677	Eh
Dispersion correction	-0.018298283	Eh

Report data

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