Terbufos_CONF175_octanol

Title:	Terbufos_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391503
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_CONF175_octanol
S	2.988062	0.325642	0.557601
S	0.040103	0.717110	1.045708
S	-1.093144	-0.388600	-1.986763
P	-1.548890	0.370909	-0.275531
O	-2.540744	-0.443586	0.682131
O	-2.362899	1.726989	-0.460444
C	3.055066	-1.384490	-0.134251
C	4.300000	-1.986984	0.509947
C	1.824060	-2.192576	0.248606
C	3.218656	-1.336023	-1.646893
C	1.459439	1.012511	-0.081255
C	-2.263500	-1.771125	1.171666
C	-2.742356	2.581259	0.641488
C	-2.780555	-2.837082	0.238034
C	-2.068999	3.921639	0.503203
H	4.440104	-3.006397	0.144281
H	5.202253	-1.423633	0.264149
H	4.212466	-2.034016	1.596657
H	0.919411	-1.812941	-0.226509
H	1.666826	-2.206004	1.326860
H	1.952518	-3.225418	-0.085522
H	2.351692	-0.896432	-2.142174
H	4.101020	-0.766159	-1.938452
H	3.328272	-2.349858	-2.039473
H	1.596152	2.088382	-0.176425
H	1.220407	0.617891	-1.069664
H	-1.191833	-1.891756	1.350989
H	-2.763874	-1.825742	2.138097
H	-3.827263	2.676440	0.596546
H	-2.495920	2.123925	1.601919
H	-2.646013	-3.811911	0.708378
H	-3.844052	-2.711115	0.034087
H	-2.242318	-2.845604	-0.708166
H	-2.412960	4.580977	1.301052
H	-0.985028	3.834720	0.583991
H	-2.310522	4.396098	-0.448326

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	1.845996
S1	C11	1.793492
S2	C11	1.836252
S2	P4	2.095334
S3	P4	1.926882
P4	O6	1.592406
P4	O5	1.601341
O5	C12	1.441828
O6	C13	1.444998
C7	C10	1.522234
C7	C9	1.521499
C7	C8	1.525730
C8	H17	1.091715
C8	H18	1.091244
C8	H16	1.092036
C9	H20	1.089741
C9	H19	1.090067
C9	H21	1.093117
C10	H23	1.090100
C10	H22	1.090949
C10	H24	1.092701
C11	H25	1.088690
C11	H26	1.090786
C12	H27	1.093242
C12	H28	1.089654
C12	C14	1.508403
C13	H29	1.090001
C13	H30	1.091931
C13	C15	1.506370
C14	H33	1.088607
C14	H32	1.090178
C14	H31	1.090695
C15	H35	1.090447
C15	H36	1.090345
C15	H34	1.090687

Solvation input


CPCM Dielectric	-0.01665657Eh
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	-2042.19751988	Eh
Nuclear Repulsion	1708.40068290	Eh
Electronic Energy	-3750.59820278	Eh
One Electron Energy	-6211.79806971	Eh
Two Electron Energy	2461.19986693	Eh
Potential Energy	-4079.15161023	Eh
Kinetic Energy	2036.95409035	Eh
Virial Ratio	2.00257415
Dispersion correction	-0.018425035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.78944	-7.90669	-0.11725
y	-9.81150	9.55715	-0.25435
z	2.70550	-1.39422	1.31128
μ [Debye]			3.40818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19751988	Eh
Final Single Point Energy	-2042.21594491
CPCM Dielectric	-0.01665657	Eh
Nuclear Repulsion	1708.4006829	Eh
Dispersion correction	-0.018425035	Eh

Report data

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