pyroxsulam_CONF52_octanol

Title:	pyroxsulam_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429172
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pyroxsulam_CONF52_octanol
S	2.133651	0.806773	-0.937700
F	4.153259	-1.261502	0.458933
F	3.620659	-2.103814	2.342607
F	2.244810	-2.268349	0.722162
O	1.347844	3.082843	0.609687
O	3.025028	1.840344	-1.420165
O	2.314274	-0.561979	-1.357396
O	-4.259298	0.616090	-2.444909
O	-4.308107	-3.109806	0.450816
N	0.623996	1.280831	-1.407410
N	-2.460124	-0.081538	-1.309099
N	-1.635329	0.860817	-1.805887
N	-0.539115	-0.507755	-0.369019
N	1.520163	2.264120	2.720885
N	-2.382460	-1.933034	0.159308
C	2.102549	0.882713	0.846647
C	2.504736	-0.133835	1.714560
C	1.652884	2.090277	1.424018
C	-0.517815	0.540709	-1.199462
C	-1.791642	-0.912505	-0.450254
C	2.367745	0.072115	3.080942
C	3.126380	-1.449457	1.286822
C	-3.773457	-0.254930	-1.600024
C	1.856923	1.274166	3.527793
C	-4.409066	-1.301385	-0.988117
C	-3.650747	-2.111891	-0.111426
C	0.789918	4.275384	1.161696
C	-5.626942	0.485290	-2.833239
C	-3.602193	-3.979998	1.330858
H	0.533418	2.219024	-1.779376
H	2.651588	-0.675133	3.804758
H	1.726411	1.444973	4.589529
H	-5.452062	-1.516493	-1.165952
H	1.500914	4.784919	1.812306
H	-0.126249	4.070549	1.716188
H	0.561112	4.910280	0.309716
H	-6.291525	0.587449	-1.974086
H	-5.803329	-0.470811	-3.328369
H	-5.816835	1.293236	-3.533410
H	-4.328353	-4.719978	1.658109
H	-3.214990	-3.446529	2.199746
H	-2.778748	-4.483662	0.823481

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	C16	1.786233
S1	O7	1.443001
S1	O6	1.447617
S1	N10	1.650581
F2	C22	1.332369
F3	C22	1.336853
F4	C22	1.329132
O5	C27	1.427638
O5	C18	1.319610
O8	C28	1.427711
O8	C23	1.307114
O9	C29	1.424789
O9	C26	1.320633
N10	H30	1.013296
N10	C19	1.376501
N11	N12	1.347263
N11	C23	1.356299
N11	C20	1.369302
N12	C19	1.311129
N13	C19	1.337672
N13	C20	1.318805
N14	C24	1.320802
N14	C18	1.315181
N15	C26	1.309137
N15	C20	1.327445
C16	C17	1.395850
C16	C18	1.412008
C17	C22	1.516662
C17	C21	1.388590
C21	C24	1.380414
C21	H31	1.078358
C23	C25	1.368757
C24	H32	1.083278
C25	C26	1.414410
C25	H33	1.079693
C27	H34	1.090153
C27	H36	1.086883
C27	H35	1.090312
C28	H38	1.091052
C28	H39	1.085852
C28	H37	1.090986
C29	H41	1.090634
C29	H40	1.087185
C29	H42	1.090491

Solvation input


CPCM Dielectric	-0.04927516Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1943.85161820	Eh
Nuclear Repulsion	3249.65883245	Eh
Electronic Energy	-5193.51045064	Eh
One Electron Energy	-9136.64850935	Eh
Two Electron Energy	3943.13805871	Eh
Potential Energy	-3881.04791303	Eh
Kinetic Energy	1937.19629484	Eh
Virial Ratio	2.00343554
Dispersion correction	-0.020948817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.13816	30.35886	-4.77930
y	9.57879	-8.57382	1.00497
z	0.76911	0.79455	1.56366
μ [Debye]			13.03442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.8516182	Eh
Final Single Point Energy	-1943.87256701
CPCM Dielectric	-0.04927516	Eh
Nuclear Repulsion	3249.65883245	Eh
Dispersion correction	-0.020948817	Eh

Report data

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