Tebupirimfos_CONF165_octanol

Title:	Tebupirimfos_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393065
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_CONF165_octanol
S	3.404178	-0.307437	1.905646
P	2.005960	-0.553919	0.620907
O	1.829875	0.536087	-0.523513
O	0.560594	-0.635066	1.354511
O	1.996522	-1.910998	-0.206831
N	-2.827948	0.482943	1.116864
N	-2.272404	-0.529158	-0.923398
C	-4.525203	0.393625	-0.616629
C	-4.745189	-0.132679	-2.031733
C	-4.727471	1.913696	-0.605977
C	-5.539373	-0.259907	0.329024
C	-3.124145	0.090328	-0.121465
C	1.933856	1.968882	-0.271220
C	-0.659763	-0.397006	0.791380
C	-1.612058	0.247394	1.567300
C	-1.047499	-0.779257	-0.478845
C	3.274731	2.445169	-0.781545
C	0.764358	2.632114	-0.962501
C	3.200025	-2.551506	-0.678434
C	3.826174	-1.829476	-1.845051
H	-5.760251	0.105710	-2.355163
H	-4.627519	-1.215383	-2.091232
H	-4.057470	0.315452	-2.749726
H	-4.616649	2.329918	0.395830
H	-4.013541	2.417791	-1.260983
H	-5.730364	2.160600	-0.959947
H	-6.556239	-0.048460	-0.007648
H	-5.442922	0.113933	1.348565
H	-5.421075	-1.345214	0.355621
H	1.868905	2.147730	0.806111
H	-1.373679	0.568932	2.576642
H	-0.382701	-1.302653	-1.156636
H	3.368495	3.519632	-0.620856
H	4.096365	1.958765	-0.255532
H	3.381604	2.254104	-1.850713
H	0.778706	2.444518	-2.037376
H	0.817540	3.710422	-0.810376
H	-0.189811	2.289342	-0.561677
H	3.903044	-2.647274	0.151520
H	2.882193	-3.552429	-0.965231
H	4.648525	-2.434776	-2.228637
H	3.113940	-1.682607	-2.657119
H	4.239260	-0.860898	-1.561387

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	1.914764
P2	O4	1.622912
P2	O5	1.589623
P2	O3	1.590225
O3	C13	1.458549
O4	C14	1.364940
O5	C19	1.442595
N6	C15	1.317864
N6	C12	1.332418
N7	C12	1.323753
N7	C16	1.326864
C8	C10	1.533506
C8	C12	1.516621
C8	C9	1.525749
C8	C11	1.532940
C9	H21	1.091690
C9	H22	1.090704
C9	H23	1.090547
C10	H24	1.090477
C10	H26	1.091811
C10	H25	1.092172
C11	H29	1.092059
C11	H27	1.091822
C11	H28	1.090194
C13	H30	1.094005
C13	C17	1.511697
C13	C18	1.511778
C14	C16	1.382001
C14	C15	1.387144
C15	H31	1.085810
C16	H32	1.084113
C17	H33	1.090451
C17	H35	1.091351
C17	H34	1.090120
C18	H38	1.090225
C18	H37	1.090284
C18	H36	1.091217
C19	H39	1.091893
C19	C20	1.508106
C19	H40	1.088631
C20	H43	1.090527
C20	H41	1.090774
C20	H42	1.090093

Solvation input


CPCM Dielectric	-0.01966250Eh
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	-1584.19466091	Eh
Nuclear Repulsion	2019.18717024	Eh
Electronic Energy	-3603.38183115	Eh
One Electron Energy	-6186.91780057	Eh
Two Electron Energy	2583.53596942	Eh
Potential Energy	-3163.09725602	Eh
Kinetic Energy	1578.90259511	Eh
Virial Ratio	2.00335174
Dispersion correction	-0.022159683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.92435	16.32618	0.40183
y	11.25618	-10.79434	0.46184
z	-18.33253	17.00820	-1.32433
μ [Debye]			3.70843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19466091	Eh
Final Single Point Energy	-1584.21682059
CPCM Dielectric	-0.0196625	Eh
Nuclear Repulsion	2019.18717024	Eh
Dispersion correction	-0.022159683	Eh

Report data

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