Terbufos_CONF9_octanol

Title:	Terbufos_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391188
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_CONF9_octanol
S	2.005990	-0.154183	-0.988591
S	-0.186521	-1.477709	0.779807
S	-1.667708	0.036767	-1.894658
P	-1.387666	0.038543	0.014046
O	-2.701933	-0.090326	0.922916
O	-0.704508	1.334933	0.647462
C	3.365919	-0.068037	0.251498
C	4.115405	1.206471	-0.130255
C	2.828676	0.053415	1.670073
C	4.284713	-1.274341	0.123210
C	1.058563	-1.615088	-0.558996
C	-3.892495	-0.780224	0.502615
C	-1.025480	2.670295	0.207423
C	-3.748432	-2.281610	0.544078
C	0.240891	3.485641	0.163368
H	4.966158	1.343223	0.540427
H	4.502740	1.164991	-1.149938
H	3.480448	2.090260	-0.042753
H	3.660030	0.223646	2.359217
H	2.316291	-0.850819	1.997272
H	2.134003	0.887724	1.769025
H	5.119737	-1.180771	0.822144
H	3.773869	-2.208913	0.360848
H	4.696967	-1.359893	-0.882462
H	0.541012	-1.927032	-1.465625
H	1.703165	-2.441032	-0.256046
H	-4.663671	-0.446770	1.195990
H	-4.173610	-0.442446	-0.496972
H	-1.495348	2.641364	-0.778189
H	-1.746008	3.091714	0.910388
H	-4.716734	-2.732434	0.322454
H	-3.038021	-2.647633	-0.197250
H	-3.436310	-2.630644	1.528663
H	0.001314	4.505054	-0.141368
H	0.724638	3.536151	1.139388
H	0.948305	3.076032	-0.557799

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	1.842457
S1	C11	1.793436
S2	P4	2.080423
S2	C11	1.833440
S3	P4	1.929139
P4	O5	1.603106
P4	O6	1.596417
O5	C12	1.438767
O6	C13	1.442168
C7	C8	1.527035
C7	C9	1.521754
C7	C10	1.521778
C8	H16	1.091923
C8	H17	1.091560
C8	H18	1.091746
C9	H19	1.093182
C9	H21	1.090153
C9	H20	1.089604
C10	H23	1.091265
C10	H22	1.092945
C10	H24	1.090252
C11	H26	1.090630
C11	H25	1.089561
C12	H27	1.089345
C12	C14	1.508852
C12	H28	1.091922
C13	C15	1.506793
C13	H30	1.091290
C13	H29	1.092266
C14	H33	1.090253
C14	H32	1.090057
C14	H31	1.090857
C15	H35	1.090494
C15	H34	1.090626
C15	H36	1.090090

Solvation input


CPCM Dielectric	-0.01645697Eh
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	-2042.19784565	Eh
Nuclear Repulsion	1734.35479112	Eh
Electronic Energy	-3776.55263676	Eh
One Electron Energy	-6264.57710438	Eh
Two Electron Energy	2488.02446762	Eh
Potential Energy	-4079.16966388	Eh
Kinetic Energy	2036.97181823	Eh
Virial Ratio	2.00256559
Dispersion correction	-0.018367522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.91293	-14.56712	0.34581
y	4.11380	-4.17069	-0.05688
z	6.71753	-5.66791	1.04962
μ [Debye]			2.81271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19784565	Eh
Final Single Point Energy	-2042.21621317
CPCM Dielectric	-0.01645697	Eh
Nuclear Repulsion	1734.35479112	Eh
Dispersion correction	-0.018367522	Eh

Report data

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