Terbufos_CONF146_octanol

Title:	Terbufos_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391523
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_CONF146_octanol
S	2.186430	0.171634	-0.899843
S	0.126121	-1.572443	0.625803
S	-1.620298	-0.110612	-1.915667
P	-1.427069	-0.321034	-0.007866
O	-2.590354	-1.069209	0.789708
O	-1.307088	1.040167	0.828924
C	3.648941	0.014306	0.213018
C	4.290539	1.398140	0.171701
C	3.237757	-0.326960	1.637259
C	4.615066	-1.028615	-0.333808
C	1.324392	-1.392889	-0.739365
C	-3.988012	-0.903388	0.467468
C	-0.708232	2.244797	0.311829
C	-4.533098	0.452018	0.842942
C	-1.766781	3.247403	-0.067127
H	3.624965	2.164454	0.572087
H	5.198155	1.396724	0.779051
H	4.574479	1.687684	-0.841601
H	2.507452	0.380344	2.029995
H	4.117953	-0.296984	2.284659
H	2.815432	-1.328714	1.717302
H	4.172764	-2.026124	-0.363636
H	4.948994	-0.777977	-1.341736
H	5.498044	-1.089784	0.308218
H	0.799468	-1.571978	-1.676985
H	2.023447	-2.219705	-0.605705
H	-4.136631	-1.106388	-0.595642
H	-4.488788	-1.689637	1.030952
H	-0.073361	2.626591	1.111539
H	-0.063745	2.019530	-0.538781
H	-5.616156	0.438042	0.712235
H	-4.328004	0.695134	1.885538
H	-4.139878	1.249028	0.212007
H	-2.421108	3.483795	0.772346
H	-1.281822	4.173150	-0.380817
H	-2.374844	2.892596	-0.899095

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	1.844492
S1	C11	1.793487
S2	C11	1.825316
S2	P4	2.092835
S3	P4	1.929072
P4	O6	1.602336
P4	O5	1.596597
O5	C12	1.443878
O6	C13	1.441232
C7	C9	1.521183
C7	C8	1.525894
C7	C10	1.523188
C8	H16	1.091116
C8	H18	1.091439
C8	H17	1.092082
C9	H20	1.093055
C9	H19	1.089893
C9	H21	1.090081
C10	H22	1.091579
C10	H24	1.093430
C10	H23	1.090984
C11	H26	1.090948
C11	H25	1.089380
C12	H27	1.092474
C12	C14	1.508385
C12	H28	1.089256
C13	H29	1.090121
C13	H30	1.090709
C13	C15	1.506437
C14	H31	1.091006
C14	H32	1.090035
C14	H33	1.089920
C15	H35	1.091144
C15	H36	1.089862
C15	H34	1.090294

Solvation input


CPCM Dielectric	-0.01650506Eh
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	-2042.19744480	Eh
Nuclear Repulsion	1712.59604238	Eh
Electronic Energy	-3754.79348718	Eh
One Electron Energy	-6220.80939025	Eh
Two Electron Energy	2466.01590307	Eh
Potential Energy	-4079.15834770	Eh
Kinetic Energy	2036.96090290	Eh
Virial Ratio	2.00257076
Dispersion correction	-0.018027373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.81320	-11.16216	0.65103
y	10.95029	-10.56085	0.38944
z	6.42129	-5.50263	0.91865
μ [Debye]			3.02830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.1974448	Eh
Final Single Point Energy	-2042.21547217
CPCM Dielectric	-0.01650506	Eh
Nuclear Repulsion	1712.59604238	Eh
Dispersion correction	-0.018027373	Eh

Report data

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