cinosulfuron_CONF113_octanol

Title:	cinosulfuron_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426816
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF113_octanol
S	-2.324343	-1.569570	-0.130875
O	-1.521287	0.926786	1.179065
O	-2.031302	-1.947867	1.237735
O	-3.025625	-2.504743	-0.986221
O	1.270969	1.401070	2.030654
O	-1.548340	-0.504283	-2.802883
O	2.926515	-1.579749	1.456944
O	4.963524	0.817919	-1.751909
N	-0.826595	-1.240953	-0.779212
N	0.643439	-0.285528	-2.304307
N	2.838926	0.264834	-2.045026
N	1.736727	-0.972959	-0.379179
N	3.993459	-0.399150	-0.094499
C	-3.161403	-0.023699	-0.198020
C	-2.656334	1.087465	0.495449
C	-4.326247	0.060961	-0.946892
C	-3.361005	2.287363	0.409108
C	-1.051177	2.015034	1.968006
C	-5.020802	1.255475	-1.012523
C	-4.528773	2.359857	-0.334480
C	0.118637	1.587940	2.810695
C	-0.651609	-0.679807	-2.010695
C	1.777485	-0.336054	-1.544358
C	2.435047	1.359868	2.818522
C	2.868409	-0.972020	0.300572
C	3.913904	0.201458	-1.267884
C	1.739744	-2.174681	1.983791
C	6.161100	0.854637	-0.976153
H	-4.692610	-0.803926	-1.481182
H	-3.010098	3.176949	0.912064
H	-0.005814	-1.320636	-0.165645
H	-1.840694	2.352271	2.645851
H	-0.766845	2.856154	1.327896
H	-5.930016	1.321867	-1.593023
H	-5.056012	3.303438	-0.384798
H	0.272539	2.393796	3.542457
H	-0.134067	0.686848	3.386661
H	0.742062	0.173646	-3.201038
H	3.295822	1.273693	2.156563
H	2.557660	2.277138	3.408535
H	2.445250	0.513743	3.515644
H	0.944285	-1.439764	2.105908
H	2.016638	-2.563987	2.959311
H	1.392960	-2.996390	1.356857
H	6.555489	-0.145227	-0.798516
H	6.002630	1.356206	-0.021817
H	6.873251	1.423350	-1.567504

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	C14	1.759231
S1	N9	1.664806
S1	O3	1.449853
S1	O4	1.448434
O2	C18	1.423979
O2	C15	1.334721
O5	C24	1.406240
O5	C21	1.404013
O6	C22	1.209337
O7	C27	1.428264
O7	C25	1.307634
O8	C28	1.427352
O8	C26	1.309964
N9	C22	1.364571
N9	H31	1.027860
N10	C22	1.385212
N10	C23	1.366066
N10	H38	1.012272
N11	C26	1.327985
N11	C23	1.318481
N12	C23	1.328515
N12	C25	1.320139
N13	C25	1.322875
N13	C26	1.320565
C14	C15	1.403809
C14	C16	1.387385
C15	C17	1.394192
C16	C19	1.383321
C16	H29	1.080610
C17	C20	1.386312
C17	H30	1.080492
C18	C21	1.503662
C18	H33	1.094563
C18	H32	1.093865
C19	C20	1.386180
C19	H34	1.080767
C20	H35	1.082062
C21	H36	1.099348
C21	H37	1.098892
C24	H40	1.097512
C24	H41	1.096362
C24	H39	1.089289
C27	H44	1.090189
C27	H42	1.089849
C27	H43	1.086218
C28	H46	1.089698
C28	H45	1.089415
C28	H47	1.086411

Solvation input


CPCM Dielectric	-0.04625984Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75471036	Eh
Nuclear Repulsion	3123.35504714	Eh
Electronic Energy	-4905.10975750	Eh
One Electron Energy	-8654.01288445	Eh
Two Electron Energy	3748.90312695	Eh
Potential Energy	-3557.06609519	Eh
Kinetic Energy	1775.31138483	Eh
Virial Ratio	2.00362941
Dispersion correction	-0.027639808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.97174	-9.11536	1.85637
y	13.86675	-10.92655	2.94019
z	18.20500	-15.93628	2.26872
μ [Debye]			10.55319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75471036	Eh
Final Single Point Energy	-1781.78235017
CPCM Dielectric	-0.04625984	Eh
Nuclear Repulsion	3123.35504714	Eh
Dispersion correction	-0.027639808	Eh

Report data

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