Terbufos_CONF664_octanol

Title:	Terbufos_CONF664_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391204
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_CONF664_octanol
S	3.038703	0.296879	-0.403035
S	0.168426	0.120486	-1.190080
S	-3.109687	0.043504	-1.415904
P	-1.648572	0.353930	-0.200564
O	-1.586718	-0.542545	1.123740
O	-1.562811	1.774009	0.532562
C	3.321589	-1.174380	0.677578
C	2.201863	-2.191913	0.528902
C	4.639525	-1.757941	0.177321
C	3.457608	-0.728041	2.127649
C	1.368666	0.814346	0.018018
C	-2.287588	-1.793894	1.251218
C	-1.635350	2.998005	-0.225526
C	-1.672073	-2.910785	0.443012
C	-2.966879	3.669455	-0.002657
H	2.062821	-2.496740	-0.507684
H	2.439912	-3.083568	1.113569
H	1.252176	-1.809089	0.900582
H	5.456314	-1.035948	0.238546
H	4.564689	-2.100856	-0.855707
H	4.915262	-2.616402	0.793529
H	2.546515	-0.255451	2.499144
H	3.654986	-1.592349	2.766891
H	4.278736	-0.022106	2.254895
H	1.109995	0.523037	1.035391
H	1.332810	1.900419	-0.044101
H	-2.247564	-2.021564	2.315873
H	-3.335541	-1.650814	0.980171
H	-0.815756	3.623338	0.128197
H	-1.466738	2.808675	-1.288800
H	-2.221955	-3.830801	0.645091
H	-1.732082	-2.722638	-0.628883
H	-0.629607	-3.081232	0.709826
H	-3.787914	3.062561	-0.384204
H	-3.140665	3.866534	1.055639
H	-2.981655	4.625616	-0.526819

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	1.847255
S1	C11	1.798355
S2	C11	1.838891
S2	P4	2.082095
S3	P4	1.925688
P4	O6	1.600454
P4	O5	1.600398
O5	C12	1.439911
O6	C13	1.441571
C7	C10	1.523294
C7	C8	1.520284
C7	C9	1.525698
C8	H16	1.089386
C8	H17	1.092498
C8	H18	1.089314
C9	H21	1.092107
C9	H20	1.091026
C9	H19	1.091864
C10	H24	1.090315
C10	H22	1.091531
C10	H23	1.092985
C11	H25	1.089412
C11	H26	1.088439
C12	H27	1.089461
C12	H28	1.091853
C12	C14	1.509802
C13	C15	1.507808
C13	H30	1.093082
C13	H29	1.089906
C14	H33	1.089485
C14	H32	1.089935
C14	H31	1.090704
C15	H35	1.090427
C15	H36	1.090508
C15	H34	1.089953

Solvation input


CPCM Dielectric	-0.01861599Eh
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	-2042.19963798	Eh
Nuclear Repulsion	1695.15080088	Eh
Electronic Energy	-3737.35043885	Eh
One Electron Energy	-6185.05674241	Eh
Two Electron Energy	2447.70630356	Eh
Potential Energy	-4079.14723247	Eh
Kinetic Energy	2036.94759449	Eh
Virial Ratio	2.00257839
Dispersion correction	-0.018239973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.61863	-11.64700	0.97163
y	-7.76634	7.61965	-0.14670
z	12.86268	-11.13652	1.72616
μ [Debye]			5.04866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19963798	Eh
Final Single Point Energy	-2042.21787795
CPCM Dielectric	-0.01861599	Eh
Nuclear Repulsion	1695.15080088	Eh
Dispersion correction	-0.018239973	Eh

Report data

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