Tebupirimfos_CONF17_octanol

Title:	Tebupirimfos_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393061
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_CONF17_octanol
S	1.964752	-0.048669	2.042803
P	1.989686	-0.233192	0.135056
O	2.030481	1.085664	-0.742835
O	0.694068	-0.958279	-0.526775
O	3.141720	-1.120428	-0.498971
N	-2.868767	-1.223732	-0.641577
N	-2.347998	0.826477	0.362158
C	-4.695268	0.264619	0.014512
C	-5.539550	-1.002474	0.147662
C	-5.077976	0.995346	-1.280432
C	-4.972814	1.178225	1.208779
C	-3.218294	-0.072066	-0.076188
C	2.720270	2.301515	-0.347102
C	-0.607003	-0.604515	-0.333855
C	-1.581549	-1.490915	-0.764286
C	-1.054135	0.575567	0.238014
C	4.214654	2.132599	-0.513586
C	2.148675	3.405089	-1.206778
C	3.725184	-2.252496	0.179624
C	2.798122	-3.441155	0.234000
H	-6.594795	-0.733547	0.224493
H	-5.280124	-1.569015	1.044389
H	-5.429598	-1.666450	-0.708769
H	-4.499287	1.912082	-1.409297
H	-4.914318	0.368377	-2.159156
H	-6.134825	1.269910	-1.261233
H	-6.040977	1.395696	1.265319
H	-4.446998	2.128947	1.133333
H	-4.683131	0.710492	2.151925
H	2.484225	2.495672	0.702975
H	-1.303452	-2.435054	-1.222583
H	-0.380150	1.340348	0.605850
H	4.471857	1.866010	-1.539855
H	4.715050	3.071179	-0.274110
H	4.619835	1.372184	0.155582
H	2.362152	3.240509	-2.264263
H	2.593432	4.357440	-0.918776
H	1.068940	3.491464	-1.079584
H	4.621037	-2.482943	-0.393929
H	4.036578	-1.949641	1.181148
H	2.454842	-3.731856	-0.758721
H	3.339029	-4.286514	0.660983
H	1.928892	-3.259411	0.867021

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	1.916812
P2	O4	1.625545
P2	O3	1.584846
P2	O5	1.586304
O3	C13	1.452827
O4	C14	1.362040
O5	C19	1.443087
N6	C12	1.329725
N6	C15	1.320369
N7	C16	1.323801
N7	C12	1.325497
C8	C12	1.517576
C8	C9	1.528419
C8	C10	1.535353
C8	C11	1.529046
C9	H22	1.091966
C9	H21	1.091681
C9	H23	1.089233
C10	H25	1.091801
C10	H24	1.091738
C10	H26	1.092101
C11	H29	1.091886
C11	H27	1.091541
C11	H28	1.089058
C13	C17	1.513087
C13	H30	1.093653
C13	C18	1.511171
C14	C15	1.385899
C14	C16	1.385480
C15	H31	1.085713
C16	H32	1.083720
C17	H35	1.090958
C17	H34	1.090265
C17	H33	1.091078
C18	H36	1.091299
C18	H38	1.090627
C18	H37	1.089829
C19	C20	1.508413
C19	H39	1.088403
C19	H40	1.091667
C20	H42	1.090654
C20	H43	1.090554
C20	H41	1.089882

Solvation input


CPCM Dielectric	-0.01888977Eh
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	-1584.19550591	Eh
Nuclear Repulsion	1998.16098819	Eh
Electronic Energy	-3582.35649411	Eh
One Electron Energy	-6145.37019709	Eh
Two Electron Energy	2563.01370299	Eh
Potential Energy	-3163.11571492	Eh
Kinetic Energy	1578.92020901	Eh
Virial Ratio	2.00334108
Dispersion correction	-0.020697646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.14034	13.68770	1.54736
y	6.63150	-6.55427	0.07723
z	-4.17971	3.47851	-0.70120
μ [Debye]			4.32252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19550591	Eh
Final Single Point Energy	-1584.21620356
CPCM Dielectric	-0.01888977	Eh
Nuclear Repulsion	1998.16098819	Eh
Dispersion correction	-0.020697646	Eh

Report data

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