Tebupirimfos_CONF182_octanol

Title:	Tebupirimfos_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393058
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF182_octanol
S	1.518888	0.198443	1.923334
P	1.761873	-0.034519	0.034181
O	3.033952	0.613969	-0.650042
O	0.589621	0.602634	-0.901122
O	1.789524	-1.522812	-0.517668
N	-2.739299	0.945489	0.441219
N	-2.685038	-0.919468	-0.985325
C	-4.778897	-0.335650	0.156163
C	-5.576544	0.923895	-0.201266
C	-4.911975	-0.610285	1.659224
C	-5.337340	-1.521974	-0.623924
C	-3.313335	-0.097723	-0.156776
C	3.548040	1.926436	-0.279081
C	-0.729277	0.350152	-0.634840
C	-1.460995	1.171249	0.208084
C	-1.398730	-0.702636	-1.224806
C	4.758763	1.734346	0.606201
C	3.856609	2.656392	-1.566110
C	2.362645	-2.622865	0.220349
C	3.869809	-2.570808	0.264227
H	-5.502578	1.156998	-1.265483
H	-5.232635	1.793601	0.358338
H	-6.632867	0.775480	0.030690
H	-4.359105	-1.504807	1.953307
H	-4.543467	0.224174	2.256355
H	-5.960071	-0.769420	1.919967
H	-6.391118	-1.656701	-0.373246
H	-4.820793	-2.451943	-0.385293
H	-5.272359	-1.372213	-1.702110
H	2.774455	2.469677	0.271124
H	-1.000554	2.027389	0.689796
H	-0.894397	-1.377028	-1.909306
H	4.497818	1.218655	1.530621
H	5.536156	1.164253	0.094878
H	5.175082	2.705585	0.875392
H	4.628153	2.140880	-2.140512
H	4.220779	3.658559	-1.339259
H	2.967570	2.757556	-2.189071
H	1.938584	-2.640719	1.226168
H	2.019668	-3.512347	-0.305119
H	4.239170	-1.727561	0.848803
H	4.236672	-3.481783	0.738739
H	4.300020	-2.518569	-0.736018

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	P2	1.918909
P2	O4	1.629396
P2	O3	1.583314
P2	O5	1.587551
O3	C13	1.457556
O4	C14	1.368994
O5	C19	1.443348
N6	C15	1.318856
N6	C12	1.332444
N7	C16	1.326256
N7	C12	1.325336
C8	C12	1.517370
C8	C9	1.533118
C8	C10	1.533730
C8	C11	1.525699
C9	H21	1.091955
C9	H23	1.091627
C9	H22	1.089871
C10	H24	1.091934
C10	H26	1.091703
C10	H25	1.090268
C11	H28	1.090233
C11	H29	1.090475
C11	H27	1.091531
C13	C18	1.511454
C13	C17	1.512109
C13	H30	1.093741
C14	C15	1.385688
C14	C16	1.380069
C15	H31	1.084909
C16	H32	1.085217
C17	H34	1.091237
C17	H35	1.090454
C17	H33	1.090221
C18	H37	1.090147
C18	H36	1.091316
C18	H38	1.090277
C19	C20	1.508701
C19	H40	1.088544
C19	H39	1.091704
C20	H42	1.090700
C20	H41	1.090515
C20	H43	1.090092

Solvation input


CPCM Dielectric	-0.01885754Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19699379	Eh
Nuclear Repulsion	1995.09049774	Eh
Electronic Energy	-3579.28749154	Eh
One Electron Energy	-6139.40826309	Eh
Two Electron Energy	2560.12077156	Eh
Potential Energy	-3163.11497680	Eh
Kinetic Energy	1578.91798301	Eh
Virial Ratio	2.00334344
Dispersion correction	-0.020680631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.41460	6.99319	1.57859
y	-1.06648	1.03018	-0.03630
z	0.06931	-0.61000	-0.54069
μ [Debye]			4.24230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19699379	Eh
Final Single Point Energy	-1584.21767442
CPCM Dielectric	-0.01885754	Eh
Nuclear Repulsion	1995.09049774	Eh
Dispersion correction	-0.020680631	Eh

Report data

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