Terbufos_CONF323_gas

Title:	Terbufos_CONF323_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391724
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_CONF323_gas
S	3.089374	0.506909	0.325283
S	0.124382	0.475680	0.831799
S	-1.237230	-0.399516	-2.169843
P	-1.514144	0.457522	-0.477086
O	-2.618299	-0.173431	0.505494
O	-1.994223	1.971796	-0.639780
C	3.239234	-1.320707	0.098760
C	2.673550	-1.766494	-1.241209
C	4.749232	-1.554897	0.139285
C	2.571118	-2.071133	1.246314
C	1.472835	0.935622	-0.319041
C	-2.985091	-1.559036	0.454998
C	-2.294718	2.839482	0.460865
C	-1.923453	-2.471954	1.025141
C	-3.781071	2.902022	0.729738
H	1.587925	-1.667345	-1.290157
H	3.106526	-1.203864	-2.069035
H	2.903943	-2.822626	-1.398830
H	4.956413	-2.625041	0.075796
H	5.189737	-1.191437	1.069495
H	5.255068	-1.061719	-0.690784
H	2.961907	-1.748227	2.211014
H	1.492868	-1.920644	1.253557
H	2.758784	-3.143625	1.147507
H	1.482444	2.017402	-0.444505
H	1.280584	0.482967	-1.291762
H	-3.904499	-1.623658	1.035827
H	-3.215452	-1.834773	-0.576218
H	-1.744306	2.533663	1.355058
H	-1.916211	3.819938	0.170649
H	-2.305997	-3.492727	1.053377
H	-1.023375	-2.472483	0.410838
H	-1.649247	-2.186681	2.040375
H	-3.976658	3.642137	1.506410
H	-4.330581	3.200422	-0.162215
H	-4.169636	1.945160	1.072428

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	C11	1.792246
S1	C7	1.847688
S2	C11	1.831476
S2	P4	2.097207
S3	P4	1.917452
P4	O6	1.596863
P4	O5	1.607085
O5	C12	1.434220
O6	C13	1.433386
C7	C9	1.528588
C7	C8	1.521263
C7	C10	1.525254
C8	H18	1.092401
C8	H16	1.091242
C8	H17	1.090558
C9	H20	1.091530
C9	H21	1.090004
C9	H19	1.091862
C10	H24	1.093261
C10	H22	1.089785
C10	H23	1.088725
C11	H25	1.089074
C11	H26	1.089974
C12	H28	1.092018
C12	C14	1.511806
C12	H27	1.089426
C13	C15	1.511770
C13	H30	1.090315
C13	H29	1.093645
C14	H33	1.089619
C14	H31	1.090465
C14	H32	1.089729
C15	H34	1.090525
C15	H36	1.088120
C15	H35	1.089304

Total SCF energy

	Value	Units
Total Energy	-2042.17978280	Eh
Nuclear Repulsion	1704.56333097	Eh
Electronic Energy	-3746.74311378	Eh
One Electron Energy	-6203.80933139	Eh
Two Electron Energy	2457.06621761	Eh
Potential Energy	-4079.17048055	Eh
Kinetic Energy	2036.99069775	Eh
Virial Ratio	2.00254743
Dispersion correction	-0.018197633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.18489	-6.55445	-0.36956
y	-11.13764	10.91511	-0.22253
z	7.29237	-6.40316	0.88921
μ [Debye]			2.51212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1797828	Eh
Final Single Point Energy	-2042.19798044
Nuclear Repulsion	1704.56333097	Eh
Dispersion correction	-0.018197633	Eh

Report data

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