Terbufos_CONF348_water

Title:	Terbufos_CONF348_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391003
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_CONF348_water
S	1.702902	-1.563049	0.931522
S	-0.166599	0.657330	1.707440
S	-0.045086	2.208392	-1.318581
P	-1.013907	1.000082	-0.176040
O	-1.263326	-0.399958	-0.889268
O	-2.489332	1.421882	0.270485
C	2.871370	-1.641504	-0.493922
C	3.149864	-3.132076	-0.660213
C	2.219205	-1.091085	-1.753354
C	4.159612	-0.897719	-0.172840
C	1.535639	0.212554	1.243513
C	-1.985748	-1.489805	-0.270931
C	-2.814578	2.739641	0.760697
C	-1.575186	-2.775548	-0.938238
C	-4.242897	3.044600	0.393751
H	2.236523	-3.695822	-0.859985
H	3.820779	-3.281879	-1.508310
H	3.629159	-3.557047	0.222641
H	1.315693	-1.645332	-2.008558
H	2.914066	-1.175185	-2.592692
H	1.953597	-0.037438	-1.658344
H	4.631634	-1.287518	0.729311
H	4.865663	-1.010541	-0.999203
H	3.993150	0.171590	-0.034642
H	2.152999	0.521685	2.085561
H	1.837368	0.806672	0.379596
H	-1.761908	-1.526118	0.797227
H	-3.054260	-1.307394	-0.390785
H	-2.674599	2.749794	1.842611
H	-2.135642	3.473819	0.322216
H	-2.149453	-3.595449	-0.506252
H	-1.775810	-2.758132	-2.009448
H	-0.517388	-2.984075	-0.778649
H	-4.932760	2.318182	0.823502
H	-4.508086	4.027166	0.783338
H	-4.381232	3.062759	-0.687103

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	1.844821
S1	C11	1.810547
S2	P4	2.093539
S2	C11	1.819524
S3	P4	1.924585
P4	O6	1.598180
P4	O5	1.590917
O5	C12	1.446375
O6	C13	1.443115
C7	C8	1.525456
C7	C10	1.521801
C7	C9	1.521331
C8	H17	1.091713
C8	H16	1.091746
C8	H18	1.090759
C9	H20	1.092883
C9	H21	1.090755
C9	H19	1.090254
C10	H24	1.090977
C10	H23	1.092755
C10	H22	1.090241
C11	H26	1.091040
C11	H25	1.088917
C12	H27	1.091964
C12	H28	1.090576
C12	C14	1.505654
C13	H29	1.090979
C13	C15	1.505903
C13	H30	1.091896
C14	H31	1.090244
C14	H32	1.089974
C14	H33	1.089903
C15	H36	1.089822
C15	H35	1.089743
C15	H34	1.090083

Solvation input


CPCM Dielectric	-0.01920338Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18775859	Eh
Nuclear Repulsion	1719.87934200	Eh
Electronic Energy	-3762.06710059	Eh
One Electron Energy	-6235.19193094	Eh
Two Electron Energy	2473.12483036	Eh
Potential Energy	-4079.15494076	Eh
Kinetic Energy	2036.96718217	Eh
Virial Ratio	2.00256292
Dispersion correction	-0.018823005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81792	-6.05891	-0.24098
y	-12.14335	11.56737	-0.57598
z	-5.44473	6.23589	0.79116
μ [Debye]			2.56175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18775859	Eh
Final Single Point Energy	-2042.20658159
CPCM Dielectric	-0.01920338	Eh
Nuclear Repulsion	1719.879342	Eh
Dispersion correction	-0.018823005	Eh

Report data

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