Tebupirimfos_CONF441_octanol

Title:	Tebupirimfos_CONF441_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392970
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_CONF441_octanol
S	3.453844	-0.277528	1.885340
P	1.928724	-0.065918	0.748524
O	1.817576	1.239342	-0.147372
O	0.568951	0.073057	1.624765
O	1.624464	-1.225411	-0.300833
N	-2.600323	-1.110259	0.372869
N	-2.499122	1.218823	0.092076
C	-4.526210	0.013939	-0.586985
C	-5.487673	-0.379545	0.542682
C	-4.596648	-1.037238	-1.698907
C	-4.941513	1.369345	-1.151116
C	-3.120168	0.052423	-0.017109
C	2.731442	1.494610	-1.253425
C	-0.669648	0.070048	1.035053
C	-1.386591	-1.106004	0.891519
C	-1.280937	1.234252	0.614837
C	1.889383	1.728173	-2.486410
C	3.598651	2.675250	-0.882731
C	2.178898	-2.554948	-0.227012
C	3.389366	-2.673727	-1.117075
H	-5.241454	-1.356423	0.960528
H	-6.510988	-0.428341	0.164941
H	-5.470740	0.348683	1.356271
H	-3.913910	-0.802432	-2.518150
H	-4.351682	-2.033807	-1.332395
H	-5.606129	-1.073933	-2.112847
H	-4.284028	1.697371	-1.957660
H	-4.947143	2.149460	-0.389764
H	-5.951979	1.299151	-1.558378
H	3.365959	0.616721	-1.411194
H	-0.970928	-2.055668	1.214261
H	-0.788195	2.196143	0.709688
H	1.236155	2.593653	-2.363028
H	2.536003	1.915808	-3.343932
H	1.273793	0.858233	-2.718032
H	4.290413	2.892871	-1.696863
H	4.189848	2.467733	0.009625
H	2.998428	3.568667	-0.702981
H	2.421780	-2.807116	0.806613
H	1.381218	-3.220718	-0.554637
H	3.748576	-3.703543	-1.100457
H	3.150807	-2.420635	-2.150547
H	4.202269	-2.031814	-0.776902

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	1.913928
P2	O4	1.623606
P2	O5	1.593157
P2	O3	1.587037
O3	C13	1.457280
O4	C14	1.371822
O5	C19	1.442399
N6	C15	1.319910
N6	C12	1.331973
N7	C16	1.325704
N7	C12	1.325937
C8	C11	1.525728
C8	C12	1.517628
C8	C10	1.531765
C8	C9	1.534727
C9	H21	1.090646
C9	H22	1.091899
C9	H23	1.092030
C10	H24	1.091982
C10	H25	1.089720
C10	H26	1.091671
C11	H27	1.091055
C11	H28	1.090077
C11	H29	1.091710
C13	H30	1.094620
C13	C18	1.511084
C13	C17	1.511247
C14	C16	1.380444
C14	C15	1.384813
C15	H31	1.085725
C16	H32	1.084908
C17	H34	1.090261
C17	H33	1.091323
C17	H35	1.090594
C18	H37	1.090356
C18	H38	1.091225
C18	H36	1.090277
C19	H39	1.091312
C19	C20	1.507167
C19	H40	1.089441
C20	H43	1.090221
C20	H41	1.090793
C20	H42	1.090427

Solvation input


CPCM Dielectric	-0.02091617Eh
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	-1584.19594688	Eh
Nuclear Repulsion	2010.85529236	Eh
Electronic Energy	-3595.05123923	Eh
One Electron Energy	-6170.38218642	Eh
Two Electron Energy	2575.33094719	Eh
Potential Energy	-3163.10045828	Eh
Kinetic Energy	1578.90451140	Eh
Virial Ratio	2.00335133
Dispersion correction	-0.021429310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.41518	14.76693	0.35175
y	0.48296	-1.04737	-0.56441
z	-21.57190	19.79733	-1.77457
μ [Debye]			4.81695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19594688	Eh
Final Single Point Energy	-1584.21737619
CPCM Dielectric	-0.02091617	Eh
Nuclear Repulsion	2010.85529236	Eh
Dispersion correction	-0.021429310	Eh

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