Terbufos_CONF66_gas

Title:	Terbufos_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391574
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_CONF66_gas
S	3.085171	0.247327	0.399129
S	0.250839	0.816796	1.285244
S	-1.245180	0.176622	-1.744186
P	-1.445904	0.351385	0.169422
O	-1.920360	-0.944644	0.972747
O	-2.566235	1.408508	0.628495
C	2.911353	-1.420169	-0.364096
C	4.172504	-2.151189	0.092694
C	1.672706	-2.153632	0.134031
C	2.890886	-1.302940	-1.882796
C	1.542227	1.071701	0.007502
C	-3.088883	-1.664732	0.546666
C	-2.857863	2.587841	-0.123735
C	-2.690573	-2.963930	-0.111442
C	-1.738732	3.605062	-0.095903
H	4.205010	-2.253836	1.177832
H	4.189094	-3.153372	-0.339480
H	5.079112	-1.636606	-0.229181
H	1.615570	-2.163611	1.221516
H	1.701472	-3.188242	-0.217955
H	0.753971	-1.714310	-0.251812
H	3.772528	-0.781049	-2.253928
H	2.869339	-2.298275	-2.334286
H	2.004092	-0.776320	-2.238207
H	1.754962	2.138399	-0.032627
H	1.147507	0.773798	-0.965012
H	-3.681124	-1.837653	1.445164
H	-3.695084	-1.062366	-0.134492
H	-3.097383	2.312865	-1.153697
H	-3.758391	2.994654	0.335146
H	-3.583049	-3.534032	-0.370904
H	-2.128166	-2.779768	-1.025476
H	-2.082857	-3.574749	0.554884
H	-0.864775	3.254690	-0.645051
H	-2.076917	4.524988	-0.573702
H	-1.436623	3.841884	0.923155

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	1.842083
S1	C11	1.792663
S2	C11	1.834471
S2	P4	2.083411
S3	P4	1.932027
P4	O6	1.607295
P4	O5	1.596913
O5	C12	1.437191
O6	C13	1.428889
C7	C10	1.523355
C7	C8	1.527596
C7	C9	1.523268
C8	H18	1.091026
C8	H16	1.090467
C8	H17	1.091522
C9	H19	1.089031
C9	H21	1.089015
C9	H20	1.093224
C10	H22	1.089680
C10	H24	1.090894
C10	H23	1.093160
C11	H25	1.088444
C11	H26	1.091024
C12	C14	1.509858
C12	H27	1.089931
C12	H28	1.092841
C13	C15	1.512603
C13	H29	1.092613
C13	H30	1.089504
C14	H33	1.089224
C14	H32	1.088887
C14	H31	1.090344
C15	H36	1.088960
C15	H35	1.090378
C15	H34	1.090011

Total SCF energy

	Value	Units
Total Energy	-2042.17932781	Eh
Nuclear Repulsion	1720.28162481	Eh
Electronic Energy	-3762.46095262	Eh
One Electron Energy	-6235.39370687	Eh
Two Electron Energy	2472.93275426	Eh
Potential Energy	-4079.19474365	Eh
Kinetic Energy	2037.01541584	Eh
Virial Ratio	2.00253504
Dispersion correction	-0.018888276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.53424	-5.23375	-0.69950
y	-10.21270	10.13460	-0.07810
z	-6.80754	6.65704	-0.15050
μ [Debye]			1.82949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.17932781	Eh
Final Single Point Energy	-2042.19821609
Nuclear Repulsion	1720.28162481	Eh
Dispersion correction	-0.018888276	Eh

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