Terbufos_CONF191_octanol

Title:	Terbufos_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391491
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_CONF191_octanol
S	2.759663	-1.730758	0.241112
S	0.150198	-0.511436	1.106190
S	-1.214779	0.672993	-1.804627
P	-1.513496	0.085878	0.010977
O	-2.485747	-1.172127	0.176837
O	-2.150264	1.160688	1.014819
C	3.509234	-0.113248	-0.258061
C	4.967277	-0.462222	-0.545934
C	2.848426	0.445832	-1.506840
C	3.434887	0.888901	0.887348
C	1.008854	-1.580118	-0.108814
C	-3.624210	-1.385326	-0.684451
C	-1.956262	2.581679	0.870092
C	-4.721631	-0.369886	-0.479565
C	-0.571165	3.027718	1.267452
H	5.518137	0.449237	-0.786764
H	5.457048	-0.919528	0.316095
H	5.060265	-1.144843	-1.391034
H	2.850538	-0.273491	-2.326931
H	3.399106	1.329449	-1.837595
H	1.819282	0.760554	-1.328184
H	3.956015	1.807968	0.607155
H	2.406701	1.153388	1.130804
H	3.907299	0.500505	1.789959
H	0.824131	-1.206590	-1.115653
H	0.600409	-2.588082	-0.043751
H	-3.290073	-1.397123	-1.723948
H	-3.971486	-2.386268	-0.432114
H	-2.182068	2.874410	-0.156953
H	-2.708002	3.027590	1.519573
H	-5.032135	-0.316442	0.563908
H	-4.430249	0.626931	-0.811501
H	-5.588517	-0.669602	-1.069861
H	-0.320257	2.712849	2.280450
H	0.192962	2.654550	0.585552
H	-0.532862	4.117335	1.237986

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	1.851315
S1	C11	1.791779
S2	P4	2.079460
S2	C11	1.831831
S3	P4	1.931412
P4	O5	1.598549
P4	O6	1.602619
O5	C12	1.443388
O6	C13	1.441457
C7	C9	1.519436
C7	C10	1.523743
C7	C8	1.526612
C8	H18	1.090327
C8	H17	1.091833
C8	H16	1.091881
C9	H20	1.092441
C9	H21	1.090919
C9	H19	1.090862
C10	H22	1.093054
C10	H24	1.090289
C10	H23	1.089216
C11	H26	1.089519
C11	H25	1.089665
C12	H28	1.089109
C12	H27	1.091944
C12	C14	1.509115
C13	H29	1.091559
C13	C15	1.508423
C13	H30	1.088933
C14	H32	1.090289
C14	H33	1.090766
C14	H31	1.090002
C15	H35	1.090015
C15	H36	1.090688
C15	H34	1.090074

Solvation input


CPCM Dielectric	-0.01483118Eh
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	-2042.19785518	Eh
Nuclear Repulsion	1707.30903365	Eh
Electronic Energy	-3749.50688882	Eh
One Electron Energy	-6209.87685858	Eh
Two Electron Energy	2460.36996976	Eh
Potential Energy	-4079.17019091	Eh
Kinetic Energy	2036.97233574	Eh
Virial Ratio	2.00256534
Dispersion correction	-0.018361731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.67426	-9.18859	-0.51433
y	10.40708	-9.65002	0.75706
z	-2.46266	2.37584	-0.08682
μ [Debye]			2.33681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19785518	Eh
Final Single Point Energy	-2042.21621691
CPCM Dielectric	-0.01483118	Eh
Nuclear Repulsion	1707.30903365	Eh
Dispersion correction	-0.018361731	Eh

Report data

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