Tebupirimfos_CONF162_octanol

Title:	Tebupirimfos_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393067
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_CONF162_octanol
S	1.826924	-0.662039	2.316645
P	2.085695	-0.232264	0.471271
O	2.339600	1.306212	0.208362
O	0.845421	-0.625999	-0.516746
O	3.265782	-0.949900	-0.311468
N	-2.692621	-0.844382	-0.949572
N	-2.281916	0.845644	0.620097
C	-4.597301	0.345659	-0.026288
C	-5.279683	-0.956759	0.408136
C	-5.110553	0.746268	-1.414356
C	-4.935771	1.448742	0.972304
C	-3.100773	0.109067	-0.112944
C	2.502887	1.894673	-1.120597
C	-0.470695	-0.341668	-0.317976
C	-1.398775	-1.071724	-1.047857
C	-0.975123	0.633387	0.523894
C	1.444375	2.962036	-1.276472
C	3.912715	2.430229	-1.217262
C	3.741846	-2.274485	0.005210
C	2.791784	-3.356680	-0.441981
H	-6.360235	-0.811713	0.468785
H	-4.935473	-1.282151	1.392096
H	-5.093113	-1.766540	-0.297487
H	-6.188355	0.917922	-1.380882
H	-4.640796	1.667601	-1.765070
H	-4.920928	-0.030794	-2.155285
H	-4.491302	2.405563	0.696021
H	-4.601564	1.207563	1.982031
H	-6.018117	1.587239	1.008131
H	2.354269	1.126013	-1.883208
H	-1.071669	-1.852628	-1.727729
H	-0.338173	1.265981	1.131680
H	1.546087	3.738185	-0.516313
H	1.544611	3.434355	-2.254230
H	0.438812	2.544298	-1.214743
H	4.097973	3.201942	-0.468494
H	4.067494	2.873335	-2.201500
H	4.650778	1.637849	-1.091001
H	4.694877	-2.353043	-0.514815
H	3.937216	-2.338058	1.077332
H	2.557040	-3.274046	-1.503281
H	3.265092	-4.325920	-0.280061
H	1.860929	-3.349473	0.126089

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	1.912348
P2	O3	1.581296
P2	O4	1.633856
P2	O5	1.587541
O3	C13	1.462560
O4	C14	1.361071
O5	C19	1.442722
N6	C15	1.317339
N6	C12	1.332516
N7	C16	1.327410
N7	C12	1.323035
C8	C10	1.533182
C8	C11	1.525955
C8	C12	1.517591
C8	C9	1.533187
C9	H23	1.090164
C9	H22	1.092034
C9	H21	1.091929
C10	H25	1.092029
C10	H24	1.091899
C10	H26	1.090302
C11	H27	1.090592
C11	H28	1.090601
C11	H29	1.091759
C13	H30	1.092932
C13	C18	1.511218
C13	C17	1.511294
C14	C15	1.388179
C14	C16	1.383447
C15	H31	1.085834
C16	H32	1.084105
C17	H35	1.090629
C17	H34	1.090478
C17	H33	1.091144
C18	H37	1.090424
C18	H36	1.091107
C18	H38	1.090204
C19	H40	1.091630
C19	C20	1.507894
C19	H39	1.088515
C20	H42	1.090718
C20	H41	1.090088
C20	H43	1.090526

Solvation input


CPCM Dielectric	-0.02105905Eh
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	-1584.19576440	Eh
Nuclear Repulsion	2007.66264091	Eh
Electronic Energy	-3591.85840531	Eh
One Electron Energy	-6164.06077572	Eh
Two Electron Energy	2572.20237040	Eh
Potential Energy	-3163.09383056	Eh
Kinetic Energy	1578.89806615	Eh
Virial Ratio	2.00335531
Dispersion correction	-0.021413242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.98255	16.23810	1.25555
y	5.77453	-5.86949	-0.09495
z	-11.29967	9.25098	-2.04869
μ [Debye]			6.11224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1957644	Eh
Final Single Point Energy	-1584.21717765
CPCM Dielectric	-0.02105905	Eh
Nuclear Repulsion	2007.66264091	Eh
Dispersion correction	-0.021413242	Eh

Report data

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