Terbufos_CONF520_octanol

Title:	Terbufos_CONF520_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391283
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_CONF520_octanol
S	2.112521	0.360670	0.592860
S	-0.328527	-1.052315	1.492631
S	-1.062557	-0.648762	-1.832116
P	-1.540233	-0.230157	-0.011483
O	-2.916516	-0.801220	0.558040
O	-1.727284	1.328064	0.301643
C	3.538646	0.033423	-0.528077
C	4.350825	1.324489	-0.484936
C	4.369913	-1.131186	-0.007111
C	3.057444	-0.232394	-1.947516
C	1.256299	-1.229450	0.636000
C	-4.157782	-0.566431	-0.148743
C	-0.874846	2.358248	-0.237133
C	-4.608223	-1.824663	-0.844598
C	-0.440096	3.269412	0.881614
H	5.226212	1.225085	-1.130300
H	3.774423	2.179602	-0.843083
H	4.705670	1.550036	0.522038
H	3.824499	-2.075515	-0.045522
H	4.691652	-0.966515	1.021940
H	5.264616	-1.252502	-0.622989
H	3.917210	-0.370925	-2.608272
H	2.449519	-1.135028	-2.017653
H	2.469249	0.600518	-2.333074
H	1.081141	-1.634078	-0.361218
H	1.805718	-1.968519	1.219861
H	-4.875846	-0.252952	0.608335
H	-4.052866	0.256274	-0.859665
H	-0.008891	1.919355	-0.734744
H	-1.453944	2.898719	-0.987223
H	-4.741109	-2.646439	-0.140611
H	-5.567983	-1.642573	-1.330062
H	-3.897649	-2.133057	-1.611201
H	0.141250	2.730249	1.629931
H	0.190730	4.060974	0.475115
H	-1.290738	3.741833	1.373958

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	1.843210
S1	C11	1.806505
S2	P4	2.099175
S2	C11	1.810212
S3	P4	1.928240
P4	O6	1.600340
P4	O5	1.595188
O5	C12	1.447553
O6	C13	1.441600
C7	C8	1.525892
C7	C10	1.522176
C7	C9	1.522736
C8	H18	1.091230
C8	H17	1.091662
C8	H16	1.092098
C9	H20	1.090678
C9	H19	1.091196
C9	H21	1.092939
C10	H22	1.093155
C10	H24	1.090124
C10	H23	1.090523
C11	H26	1.090403
C11	H25	1.090343
C12	H27	1.089519
C12	C14	1.506738
C12	H28	1.092365
C13	H29	1.090927
C13	H30	1.090916
C13	C15	1.506925
C14	H33	1.089818
C14	H32	1.090858
C14	H31	1.090217
C15	H35	1.090758
C15	H34	1.090247
C15	H36	1.090493

Solvation input


CPCM Dielectric	-0.01574675Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.19812408	Eh
Nuclear Repulsion	1708.03800801	Eh
Electronic Energy	-3750.23613209	Eh
One Electron Energy	-6211.61817961	Eh
Two Electron Energy	2461.38204751	Eh
Potential Energy	-4079.15248677	Eh
Kinetic Energy	2036.95436269	Eh
Virial Ratio	2.00257431
Dispersion correction	-0.017854157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.55925	-14.01859	0.54066
y	5.83567	-5.43465	0.40102
z	-6.94738	6.64830	-0.29908
μ [Debye]			1.87228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19812408	Eh
Final Single Point Energy	-2042.21597824
CPCM Dielectric	-0.01574675	Eh
Nuclear Repulsion	1708.03800801	Eh
Dispersion correction	-0.017854157	Eh

Report data

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