Terbufos_CONF584_octanol

Title:	Terbufos_CONF584_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391244
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_CONF584_octanol
S	3.124313	0.407076	0.055084
S	0.393265	0.015932	-1.103168
S	-2.836060	-0.082717	-1.845752
P	-1.544709	0.516657	-0.551352
O	-1.748908	-0.002160	0.955001
O	-1.425213	2.091478	-0.309603
C	3.516536	-1.290409	0.665942
C	2.851696	-2.358405	-0.190074
C	5.034716	-1.368120	0.519617
C	3.123751	-1.445413	2.127345
C	1.364268	0.617310	0.335386
C	-2.314653	-1.288794	1.261242
C	-2.573925	2.962964	-0.321064
C	-1.386533	-2.437202	0.948515
C	-3.453458	2.802846	0.894931
H	3.179682	-3.348042	0.138749
H	1.764638	-2.332057	-0.108242
H	3.114282	-2.251803	-1.243057
H	5.541475	-0.615548	1.126270
H	5.351088	-1.239928	-0.517257
H	5.382923	-2.348668	0.850279
H	2.043261	-1.401535	2.273398
H	3.451445	-2.421167	2.494010
H	3.583389	-0.679777	2.753122
H	1.039391	0.117734	1.245515
H	1.193873	1.686324	0.453216
H	-2.531497	-1.247558	2.327831
H	-3.263456	-1.400912	0.732022
H	-2.154545	3.966917	-0.365719
H	-3.141267	2.796775	-1.239529
H	-1.839531	-3.360377	1.312848
H	-1.220650	-2.554414	-0.122288
H	-0.421231	-2.322986	1.443159
H	-4.211236	3.587529	0.881770
H	-3.975877	1.846041	0.907179
H	-2.885385	2.905506	1.819632

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	1.846197
S1	C11	1.794582
S2	C11	1.836829
S2	P4	2.076287
S3	P4	1.924138
P4	O6	1.597743
P4	O5	1.606228
O5	C12	1.438499
O6	C13	1.441929
C7	C9	1.527194
C7	C8	1.521641
C7	C10	1.521185
C8	H18	1.090453
C8	H17	1.090452
C8	H16	1.093197
C9	H20	1.091619
C9	H19	1.091420
C9	H21	1.091815
C10	H23	1.092668
C10	H22	1.091199
C10	H24	1.090441
C11	H26	1.088903
C11	H25	1.087868
C12	H27	1.089190
C12	C14	1.509320
C12	H28	1.092187
C13	H29	1.088942
C13	H30	1.092279
C13	C15	1.509258
C14	H32	1.089897
C14	H31	1.090962
C14	H33	1.090654
C15	H34	1.090930
C15	H36	1.090100
C15	H35	1.090205

Solvation input


CPCM Dielectric	-0.01818738Eh
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	-2042.19971961	Eh
Nuclear Repulsion	1689.74557777	Eh
Electronic Energy	-3731.94529738	Eh
One Electron Energy	-6174.37353948	Eh
Two Electron Energy	2442.42824210	Eh
Potential Energy	-4079.16048586	Eh
Kinetic Energy	2036.96076625	Eh
Virial Ratio	2.00257195
Dispersion correction	-0.018207294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.22023	-9.98147	0.23876
y	-10.65773	10.24868	-0.40906
z	17.15961	-14.84000	2.31961
μ [Debye]			6.01763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19971961	Eh
Final Single Point Energy	-2042.2179269
CPCM Dielectric	-0.01818738	Eh
Nuclear Repulsion	1689.74557777	Eh
Dispersion correction	-0.018207294	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License