Terbufos_CONF219_octanol

Title:	Terbufos_CONF219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391479
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_CONF219_octanol
S	2.094390	0.059485	-0.957820
S	0.063917	-1.684893	0.601253
S	-1.586431	-0.028632	-1.886874
P	-1.287596	-0.212720	0.010901
O	-2.484031	-0.754739	0.922058
O	-0.863905	1.136181	0.764388
C	3.496231	0.068837	0.240250
C	4.101210	1.459930	0.067782
C	3.016012	-0.116381	1.671801
C	4.519494	-0.995694	-0.130752
C	1.300880	-1.535780	-0.733979
C	-3.751980	-0.070436	0.998342
C	-0.546801	2.375472	0.108423
C	-4.781212	-0.740611	0.123162
C	-1.753729	3.277130	0.044763
H	4.438189	1.635673	-0.955527
H	3.391680	2.245740	0.332806
H	4.969111	1.563153	0.722285
H	3.857892	0.014761	2.356798
H	2.610217	-1.112989	1.844968
H	2.248668	0.610653	1.938633
H	4.887728	-0.861574	-1.148340
H	5.375610	-0.938957	0.546654
H	4.115082	-2.005757	-0.047265
H	0.811786	-1.779786	-1.676496
H	2.028715	-2.324035	-0.537818
H	-4.043340	-0.113676	2.047540
H	-3.643701	0.984466	0.735362
H	0.250242	2.823251	0.702052
H	-0.149008	2.184186	-0.888425
H	-4.893348	-1.795785	0.373956
H	-5.747298	-0.257646	0.276406
H	-4.527389	-0.657742	-0.933119
H	-2.538863	2.850149	-0.580361
H	-2.163554	3.475981	1.035598
H	-1.464667	4.233365	-0.393936

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	1.844076
S1	C11	1.795726
S2	P4	2.083842
S2	C11	1.826241
S3	P4	1.929959
P4	O5	1.598577
P4	O6	1.602121
O5	C12	1.442839
O6	C13	1.437598
C7	C9	1.521267
C7	C8	1.526723
C7	C10	1.522477
C8	H17	1.091406
C8	H16	1.091605
C8	H18	1.091916
C9	H19	1.093243
C9	H21	1.090227
C9	H20	1.089901
C10	H24	1.091213
C10	H23	1.093175
C10	H22	1.090445
C11	H26	1.090674
C11	H25	1.089537
C12	H27	1.089760
C12	C14	1.508109
C12	H28	1.092566
C13	H29	1.090036
C13	H30	1.090200
C13	C15	1.507884
C14	H31	1.090351
C14	H33	1.089506
C14	H32	1.090899
C15	H36	1.091054
C15	H34	1.090655
C15	H35	1.090528

Solvation input


CPCM Dielectric	-0.01732019Eh
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	-2042.19759420	Eh
Nuclear Repulsion	1727.04659711	Eh
Electronic Energy	-3769.24419131	Eh
One Electron Energy	-6249.70975139	Eh
Two Electron Energy	2480.46556008	Eh
Potential Energy	-4079.16505111	Eh
Kinetic Energy	2036.96745690	Eh
Virial Ratio	2.00256761
Dispersion correction	-0.018300575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.15855	-9.49902	0.65953
y	10.21733	-9.47466	0.74267
z	6.13322	-5.01914	1.11408
μ [Debye]			3.79377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1975942	Eh
Final Single Point Energy	-2042.21589478
CPCM Dielectric	-0.01732019	Eh
Nuclear Repulsion	1727.04659711	Eh
Dispersion correction	-0.018300575	Eh

Report data

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