Terbufos_CONF509_gas

Title:	Terbufos_CONF509_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391624
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_CONF509_gas
S	2.101705	0.597824	0.704974
S	-0.456150	-0.553064	1.668351
S	-0.815962	-0.601758	-1.735779
P	-1.553114	-0.039410	-0.049595
O	-2.952129	-0.660576	0.398900
O	-1.893194	1.521111	0.064305
C	3.499403	0.061954	-0.367046
C	2.999566	-0.366640	-1.740356
C	4.364913	1.313694	-0.491562
C	4.288280	-1.056556	0.301883
C	1.165239	-0.927643	0.954042
C	-4.030932	-0.784464	-0.542542
C	-0.939244	2.538229	-0.270719
C	-4.153294	-2.211895	-1.021792
C	-0.525320	3.288795	0.973331
H	3.847751	-0.613297	-2.384134
H	2.360333	-1.248334	-1.693558
H	2.424558	0.425292	-2.218350
H	5.225932	1.104522	-1.129514
H	4.738354	1.643066	0.478872
H	3.811870	2.139193	-0.942314
H	3.698278	-1.968238	0.401954
H	5.165260	-1.308752	-0.299316
H	4.631663	-0.762851	1.293459
H	1.022903	-1.471567	0.019718
H	1.648909	-1.581654	1.679705
H	-4.927258	-0.465506	-0.010648
H	-3.889927	-0.106860	-1.388240
H	-0.069561	2.102376	-0.768347
H	-1.432135	3.199194	-0.984898
H	-3.272462	-2.509937	-1.587751
H	-4.280024	-2.899097	-0.186176
H	-5.023223	-2.308077	-1.671796
H	-0.014698	2.633996	1.677687
H	0.163102	4.090151	0.704250
H	-1.384410	3.734892	1.473692

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	1.841180
S1	C11	1.807222
S2	P4	2.102025
S2	C11	1.810925
S3	P4	1.924278
P4	O6	1.601204
P4	O5	1.595067
O5	C12	1.437177
O6	C13	1.434152
C7	C9	1.526913
C7	C8	1.522994
C7	C10	1.523436
C8	H16	1.093027
C8	H18	1.089160
C8	H17	1.090043
C9	H20	1.090727
C9	H21	1.091092
C9	H19	1.091828
C10	H22	1.090541
C10	H23	1.092766
C10	H24	1.089678
C11	H26	1.090071
C11	H25	1.090447
C12	H28	1.092810
C12	H27	1.089975
C12	C14	1.510699
C13	H29	1.092680
C13	H30	1.090811
C13	C15	1.510742
C14	H31	1.088579
C14	H33	1.090198
C14	H32	1.089294
C15	H35	1.090184
C15	H34	1.088859
C15	H36	1.089679

Total SCF energy

	Value	Units
Total Energy	-2042.17969824	Eh
Nuclear Repulsion	1718.36663755	Eh
Electronic Energy	-3760.54633579	Eh
One Electron Energy	-6231.73205807	Eh
Two Electron Energy	2471.18572228	Eh
Potential Energy	-4079.18657049	Eh
Kinetic Energy	2037.00687226	Eh
Virial Ratio	2.00253942
Dispersion correction	-0.018100589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.12843	-14.82281	0.30562
y	2.30135	-2.20832	0.09303
z	-6.53242	6.35712	-0.17530
μ [Debye]			0.92623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17969824	Eh
Final Single Point Energy	-2042.19779883
Nuclear Repulsion	1718.36663755	Eh
Dispersion correction	-0.018100589	Eh

Report data

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