Terbufos_CONF271_octanol

Title:	Terbufos_CONF271_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391430
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_CONF271_octanol
S	2.128870	0.168820	-0.848752
S	-0.251468	-1.727901	-0.224744
S	-1.440137	0.668380	-2.304124
P	-1.390389	-0.002149	-0.498834
O	-2.810882	-0.514206	0.026129
O	-0.870531	1.012940	0.623802
C	3.256254	-0.314541	0.528101
C	3.925931	0.999045	0.925234
C	2.489880	-0.885134	1.713139
C	4.300723	-1.305627	0.032685
C	1.211443	-1.322541	-1.245937
C	-3.301305	-0.421094	1.379122
C	-0.577237	2.400777	0.383860
C	-2.584024	-1.333589	2.344325
C	-1.814759	3.258140	0.486761
H	4.651915	0.813120	1.719557
H	4.462335	1.454792	0.090594
H	3.203231	1.725017	1.301963
H	1.688678	-0.220227	2.037816
H	3.175033	-1.025386	2.553728
H	2.050067	-1.857266	1.490839
H	3.853674	-2.242592	-0.303117
H	4.883723	-0.894676	-0.791808
H	4.991572	-1.554499	0.842124
H	0.877150	-1.216656	-2.277931
H	1.843746	-2.210003	-1.202680
H	-3.264929	0.616594	1.714319
H	-4.350602	-0.702659	1.301926
H	0.152969	2.671625	1.145457
H	-0.099505	2.512696	-0.590380
H	-2.597913	-2.369796	2.005062
H	-1.550331	-1.033235	2.516536
H	-3.098525	-1.294940	3.305660
H	-1.536431	4.305090	0.354608
H	-2.542238	3.007862	-0.286315
H	-2.293349	3.162261	1.462367

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	1.844006
S1	C11	1.795435
S2	P4	2.085782
S2	C11	1.829552
S3	P4	1.926436
P4	O5	1.598621
P4	O6	1.600303
O5	C12	1.442142
O6	C13	1.438640
C7	C8	1.526987
C7	C9	1.522242
C7	C10	1.522696
C8	H18	1.091446
C8	H17	1.091814
C8	H16	1.092048
C9	H19	1.090615
C9	H20	1.093478
C9	H21	1.089905
C10	H23	1.090210
C10	H24	1.092887
C10	H22	1.091109
C11	H26	1.090535
C11	H25	1.089943
C12	H27	1.091090
C12	C14	1.509555
C12	H28	1.089157
C13	H29	1.089307
C13	C15	1.509013
C13	H30	1.090824
C14	H32	1.090133
C14	H33	1.091041
C14	H31	1.090421
C15	H36	1.090893
C15	H34	1.091346
C15	H35	1.090647

Solvation input


CPCM Dielectric	-0.01886814Eh
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	-2042.19545013	Eh
Nuclear Repulsion	1745.15946079	Eh
Electronic Energy	-3787.35491092	Eh
One Electron Energy	-6285.76853793	Eh
Two Electron Energy	2498.41362701	Eh
Potential Energy	-4079.14631824	Eh
Kinetic Energy	2036.95086811	Eh
Virial Ratio	2.00257472
Dispersion correction	-0.018963229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.15300	-13.26013	0.89287
y	3.72001	-3.72144	-0.00143
z	18.85721	-16.46161	2.39561
μ [Debye]			6.49833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.19545013	Eh
Final Single Point Energy	-2042.21441336
CPCM Dielectric	-0.01886814	Eh
Nuclear Repulsion	1745.15946079	Eh
Dispersion correction	-0.018963229	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License