Terbufos_CONF418_octanol

Title:	Terbufos_CONF418_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391334
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_CONF418_octanol
S	2.742444	-1.572490	-0.262617
S	-0.157955	-1.495891	0.657191
S	-1.433932	0.679050	-1.657797
P	-1.463624	0.052967	0.170330
O	-2.872326	-0.497485	0.698086
O	-1.137799	1.126295	1.305588
C	3.261434	0.193371	-0.394987
C	4.660399	0.207639	0.213538
C	3.317092	0.610397	-1.857679
C	2.333862	1.111347	0.385843
C	1.017774	-1.570845	-0.754368
C	-3.681204	-1.378569	-0.106468
C	-1.779734	2.423507	1.300563
C	-4.973039	-0.693512	-0.470067
C	-0.792347	3.494372	0.915493
H	4.647468	-0.077141	1.266597
H	5.342216	-0.463810	-0.312228
H	5.077137	1.214658	0.146384
H	3.669705	1.642073	-1.938771
H	2.334980	0.569045	-2.332455
H	3.996312	-0.021994	-2.429926
H	2.214152	0.792185	1.420842
H	2.745968	2.123894	0.390265
H	1.349382	1.175499	-0.076196
H	0.787171	-0.771516	-1.460383
H	0.823900	-2.513473	-1.263853
H	-3.142660	-1.685587	-1.005945
H	-3.859325	-2.271934	0.492003
H	-2.641243	2.430196	0.628881
H	-2.153524	2.574474	2.313131
H	-4.795750	0.192259	-1.080707
H	-5.595908	-1.378674	-1.046493
H	-5.534285	-0.398928	0.417075
H	0.067101	3.507858	1.586730
H	-0.437611	3.363675	-0.106800
H	-1.279594	4.468668	0.978073

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	1.845301
S1	C11	1.793407
S2	P4	2.083451
S2	C11	1.838602
S3	P4	1.932591
P4	O5	1.601863
P4	O6	1.595934
O5	C12	1.441492
O6	C13	1.447365
C7	C8	1.525650
C7	C9	1.521997
C7	C10	1.520778
C8	H18	1.091910
C8	H16	1.090963
C8	H17	1.091855
C9	H19	1.093283
C9	H20	1.091635
C9	H21	1.090287
C10	H23	1.093207
C10	H22	1.089687
C10	H24	1.089402
C11	H25	1.091129
C11	H26	1.088903
C12	H27	1.092405
C12	C14	1.506766
C12	H28	1.089952
C13	H30	1.089864
C13	C15	1.506640
C13	H29	1.092428
C14	H31	1.090368
C14	H32	1.090724
C14	H33	1.090320
C15	H34	1.090592
C15	H36	1.091136
C15	H35	1.089955

Solvation input


CPCM Dielectric	-0.01537814Eh
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	-2042.19804668	Eh
Nuclear Repulsion	1704.65467530	Eh
Electronic Energy	-3746.85272197	Eh
One Electron Energy	-6204.58521227	Eh
Two Electron Energy	2457.73249029	Eh
Potential Energy	-4079.15103547	Eh
Kinetic Energy	2036.95298880	Eh
Virial Ratio	2.00257495
Dispersion correction	-0.018570291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.46350	-7.04544	-0.58193
y	13.44491	-12.74374	0.70117
z	-2.25933	2.29723	0.03790
μ [Debye]			2.31809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19804668	Eh
Final Single Point Energy	-2042.21661697
CPCM Dielectric	-0.01537814	Eh
Nuclear Repulsion	1704.6546753	Eh
Dispersion correction	-0.018570291	Eh

Report data

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