Terbufos_CONF417_gas

Title:	Terbufos_CONF417_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391669
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_CONF417_gas
S	3.191325	0.032276	0.246453
S	0.445676	1.019677	1.134943
S	-1.159238	0.328089	-1.813451
P	-1.292290	0.520824	0.102884
O	-1.777397	-0.760700	0.921548
O	-2.371994	1.597849	0.606262
C	2.816855	-1.660525	-0.374794
C	4.042506	-2.465954	0.052802
C	1.562122	-2.236769	0.266659
C	2.689185	-1.658622	-1.892810
C	1.743555	1.004565	-0.165461
C	-2.960958	-1.468326	0.513527
C	-2.426907	2.914699	0.051093
C	-2.591614	-2.775727	-0.145559
C	-3.872607	3.335364	-0.062052
H	4.150911	-2.484692	1.137849
H	3.940184	-3.496908	-0.291054
H	4.961606	-2.062818	-0.374980
H	0.660120	-1.743995	-0.091000
H	1.585814	-2.155053	1.352379
H	1.472061	-3.294007	0.003455
H	1.822174	-1.087410	-2.228075
H	3.578905	-1.246495	-2.367981
H	2.552683	-2.680862	-2.254386
H	2.083665	2.032353	-0.275680
H	1.291969	0.704428	-1.111824
H	-3.541508	-1.629788	1.421980
H	-3.568841	-0.859389	-0.160552
H	-1.867882	3.585141	0.707644
H	-1.951067	2.931819	-0.933365
H	-2.045530	-2.603252	-1.071878
H	-1.978505	-3.390828	0.512420
H	-3.496715	-3.335232	-0.384150
H	-3.929810	4.356465	-0.439267
H	-4.413948	2.691101	-0.754125
H	-4.374653	3.305535	0.904382

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	1.841671
S1	C11	1.791942
S2	C11	1.837327
S2	P4	2.081952
S3	P4	1.930593
P4	O6	1.605968
P4	O5	1.596197
O5	C12	1.438065
O6	C13	1.430148
C7	C10	1.523376
C7	C8	1.527670
C7	C9	1.522457
C8	H16	1.090610
C8	H17	1.091592
C8	H18	1.090991
C9	H19	1.088280
C9	H20	1.089049
C9	H21	1.093224
C10	H23	1.089604
C10	H22	1.091052
C10	H24	1.092861
C11	H25	1.088196
C11	H26	1.090695
C12	C14	1.510002
C12	H27	1.090135
C12	H28	1.093027
C13	H29	1.092273
C13	C15	1.509904
C13	H30	1.093560
C14	H32	1.089582
C14	H31	1.089046
C14	H33	1.090495
C15	H34	1.090051
C15	H35	1.089537
C15	H36	1.089465

Total SCF energy

	Value	Units
Total Energy	-2042.18064153	Eh
Nuclear Repulsion	1706.82124418	Eh
Electronic Energy	-3749.00188571	Eh
One Electron Energy	-6208.44600053	Eh
Two Electron Energy	2459.44411482	Eh
Potential Energy	-4079.18458035	Eh
Kinetic Energy	2037.00393881	Eh
Virial Ratio	2.00254133
Dispersion correction	-0.018372986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68476	-0.03437	-0.71913
y	-12.25227	12.15603	-0.09624
z	-5.42608	5.39386	-0.03222
μ [Debye]			1.84600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18064153	Eh
Final Single Point Energy	-2042.19901452
Nuclear Repulsion	1706.82124418	Eh
Dispersion correction	-0.018372986	Eh

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