Terbufos_CONF387_gas

Title:	Terbufos_CONF387_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391686
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_CONF387_gas
S	1.949770	-0.283474	1.305729
S	0.568986	0.144799	-1.435895
S	-2.689205	-0.087258	-1.910127
P	-1.335705	0.526926	-0.700957
O	-1.346345	-0.066486	0.788877
O	-1.292666	2.092845	-0.368116
C	3.461871	-1.195170	0.787364
C	3.255278	-1.905958	-0.543499
C	4.657926	-0.252975	0.724848
C	3.669204	-2.219519	1.901258
C	1.618762	0.805582	-0.084186
C	-1.448718	-1.481954	1.000062
C	-2.475690	2.902375	-0.413787
C	-2.852333	-1.853856	1.416167
C	-3.431556	2.607980	0.719994
H	3.141270	-1.208442	-1.374010
H	4.124735	-2.528939	-0.767680
H	2.373185	-2.544639	-0.523621
H	4.821157	0.243014	1.681174
H	4.537947	0.519232	-0.036708
H	5.562944	-0.810347	0.471283
H	2.831592	-2.914555	1.965899
H	4.572460	-2.800095	1.704546
H	3.789584	-1.739150	2.873387
H	1.162661	1.712469	0.308077
H	2.548286	1.111372	-0.564249
H	-1.154368	-2.028155	0.099249
H	-0.719867	-1.720705	1.773535
H	-2.111157	3.927655	-0.361017
H	-2.968821	2.767049	-1.379034
H	-3.565939	-1.640919	0.621367
H	-2.899624	-2.920622	1.637859
H	-3.154473	-1.312450	2.312467
H	-3.864302	1.612196	0.629266
H	-2.939959	2.686592	1.688720
H	-4.251524	3.326571	0.695936

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	1.840201
S1	C11	1.796517
S2	C11	1.834607
S2	P4	2.077018
S3	P4	1.916057
P4	O6	1.601480
P4	O5	1.603701
O5	C12	1.434792
O6	C13	1.434214
C7	C9	1.523872
C7	C8	1.522858
C7	C10	1.527428
C8	H17	1.092849
C8	H16	1.090539
C8	H18	1.089218
C9	H21	1.092711
C9	H19	1.089591
C9	H20	1.091176
C10	H23	1.091621
C10	H24	1.091000
C10	H22	1.090343
C11	H26	1.089946
C11	H25	1.088275
C12	C14	1.510493
C12	H28	1.089260
C12	H27	1.093820
C13	H29	1.089435
C13	H30	1.092334
C13	C15	1.511889
C14	H33	1.089845
C14	H32	1.090584
C14	H31	1.089166
C15	H34	1.089535
C15	H35	1.089164
C15	H36	1.090550

Total SCF energy

	Value	Units
Total Energy	-2042.18084648	Eh
Nuclear Repulsion	1709.08446799	Eh
Electronic Energy	-3751.26531447	Eh
One Electron Energy	-6213.02483846	Eh
Two Electron Energy	2461.75952399	Eh
Potential Energy	-4079.19145763	Eh
Kinetic Energy	2037.01061115	Eh
Virial Ratio	2.00253815
Dispersion correction	-0.017857885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.23739	-11.31203	0.92536
y	-6.57222	6.69772	0.12549
z	13.35955	-12.48544	0.87411
μ [Debye]			3.25123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18084648	Eh
Final Single Point Energy	-2042.19870437
Nuclear Repulsion	1709.08446799	Eh
Dispersion correction	-0.017857885	Eh

Report data

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