Terbufos_CONF354_gas

Title:	Terbufos_CONF354_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391706
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_CONF354_gas
S	1.833398	-1.514140	-0.723025
S	0.634829	1.115741	0.392094
S	-1.438381	1.009025	-2.338395
P	-1.261901	0.794555	-0.441457
O	-1.770289	-0.648847	0.024857
O	-2.026636	1.859747	0.486393
C	3.244377	-1.750744	0.436368
C	4.543616	-1.276655	-0.203846
C	3.009752	-1.046849	1.766307
C	3.289142	-3.262899	0.645717
C	1.670831	0.269951	-0.852723
C	-1.420574	-1.317523	1.239471
C	-3.196168	2.553142	0.033854
C	-1.941040	-0.642544	2.488948
C	-4.417356	1.662721	-0.019662
H	4.730133	-1.786293	-1.148506
H	4.539551	-0.202772	-0.396646
H	5.385920	-1.475830	0.463159
H	3.813530	-1.298947	2.462452
H	2.064171	-1.346606	2.217322
H	3.000648	0.038712	1.666929
H	2.372672	-3.629585	1.109205
H	3.430165	-3.796183	-0.295448
H	4.122904	-3.520259	1.301614
H	2.643530	0.758861	-0.803025
H	1.251561	0.487546	-1.836777
H	-1.855696	-2.311063	1.134915
H	-0.335930	-1.438213	1.282302
H	-3.335001	3.362816	0.749496
H	-2.999343	2.995458	-0.945313
H	-1.755875	-1.293473	3.344299
H	-1.445644	0.307143	2.685195
H	-3.014723	-0.465174	2.431169
H	-4.609124	1.188476	0.942620
H	-5.291174	2.261687	-0.278131
H	-4.313736	0.886195	-0.777139

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	1.841476
S1	C11	1.796171
S2	C11	1.827082
S2	P4	2.096557
S3	P4	1.917164
P4	O5	1.599786
P4	O6	1.606350
O5	C12	1.429935
O6	C13	1.432967
C7	C10	1.527234
C7	C8	1.524026
C7	C9	1.522910
C8	H17	1.091061
C8	H18	1.092722
C8	H16	1.089450
C9	H20	1.089675
C9	H19	1.092808
C9	H21	1.090138
C10	H24	1.091602
C10	H22	1.090503
C10	H23	1.090904
C11	H25	1.089792
C11	H26	1.091557
C12	H28	1.092178
C12	H27	1.089672
C12	C14	1.512506
C13	H29	1.089491
C13	H30	1.092315
C13	C15	1.512288
C14	H31	1.090697
C14	H33	1.089768
C14	H32	1.088961
C15	H36	1.089725
C15	H35	1.090470
C15	H34	1.089803

Total SCF energy

	Value	Units
Total Energy	-2042.17743032	Eh
Nuclear Repulsion	1715.70815949	Eh
Electronic Energy	-3757.88558981	Eh
One Electron Energy	-6226.21999687	Eh
Two Electron Energy	2468.33440706	Eh
Potential Energy	-4079.17654905	Eh
Kinetic Energy	2036.99911873	Eh
Virial Ratio	2.00254213
Dispersion correction	-0.018450349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.97981	-8.52026	0.45954
y	-10.05346	9.83494	-0.21852
z	15.43841	-13.98265	1.45576
μ [Debye]			3.91980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17743032	Eh
Final Single Point Energy	-2042.19588067
Nuclear Repulsion	1715.70815949	Eh
Dispersion correction	-0.018450349	Eh

Report data

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