Terbufos_CONF149_octanol

Title:	Terbufos_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391520
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_CONF149_octanol
S	2.171525	0.165474	-0.892808
S	0.119713	-1.587059	0.635442
S	-1.620016	-0.120225	-1.919982
P	-1.426546	-0.333210	-0.012400
O	-2.597815	-1.072898	0.781709
O	-1.302945	1.030714	0.819770
C	3.641084	0.027865	0.215262
C	4.274550	1.414955	0.152089
C	3.236552	-0.297833	1.645110
C	4.610986	-1.015127	-0.322584
C	1.323324	-1.408715	-0.725520
C	-3.990550	-0.903346	0.449789
C	-0.700630	2.232047	0.303400
C	-4.532384	0.459123	0.807767
C	-1.756762	3.259159	-0.016637
H	3.607575	2.183392	0.546184
H	5.186474	1.427201	0.752651
H	4.550071	1.692317	-0.867289
H	2.817885	-1.300344	1.737911
H	2.504501	0.411115	2.032027
H	4.118294	-0.257479	2.290096
H	4.177835	-2.016716	-0.333391
H	4.935363	-0.776900	-1.335794
H	5.498829	-1.059289	0.313320
H	0.804675	-1.599773	-1.664516
H	2.029630	-2.226746	-0.579960
H	-4.134922	-1.115159	-0.611833
H	-4.500513	-1.680760	1.016425
H	-0.025562	2.588653	1.081519
H	-0.096609	2.012842	-0.577388
H	-5.613896	0.451067	0.665854
H	-4.336111	0.710744	1.850117
H	-4.127574	1.247404	0.173467
H	-1.270584	4.184619	-0.328962
H	-2.399548	2.929239	-0.832848
H	-2.377629	3.486362	0.850426

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	1.845632
S1	C11	1.795968
S2	C11	1.825569
S2	P4	2.093503
S3	P4	1.929161
P4	O6	1.602521
P4	O5	1.596752
O5	C12	1.441745
O6	C13	1.439660
C7	C9	1.521246
C7	C8	1.526201
C7	C10	1.522439
C8	H16	1.091175
C8	H18	1.091775
C8	H17	1.091984
C9	H21	1.093208
C9	H20	1.090051
C9	H19	1.090377
C10	H22	1.091291
C10	H24	1.092973
C10	H23	1.090214
C11	H26	1.090518
C11	H25	1.089593
C12	H27	1.092131
C12	C14	1.509322
C12	H28	1.088812
C13	H29	1.090116
C13	H30	1.090266
C13	C15	1.507580
C14	H31	1.090813
C14	H32	1.090105
C14	H33	1.089768
C15	H34	1.091051
C15	H35	1.090056
C15	H36	1.090365

Solvation input


CPCM Dielectric	-0.01651110Eh
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	-2042.19752838	Eh
Nuclear Repulsion	1712.95451421	Eh
Electronic Energy	-3755.15204259	Eh
One Electron Energy	-6221.51426938	Eh
Two Electron Energy	2466.36222679	Eh
Potential Energy	-4079.15557467	Eh
Kinetic Energy	2036.95804629	Eh
Virial Ratio	2.00257221
Dispersion correction	-0.018052941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.86323	-11.18691	0.67632
y	11.18150	-10.79177	0.38972
z	6.42753	-5.51254	0.91499
μ [Debye]			3.05703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19752838	Eh
Final Single Point Energy	-2042.21558132
CPCM Dielectric	-0.0165111	Eh
Nuclear Repulsion	1712.95451421	Eh
Dispersion correction	-0.018052941	Eh

Report data

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