prosulfuron_CONF454_octanol

Title:	prosulfuron_CONF454_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427083
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16F3N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
prosulfuron_CONF454_octanol
S	0.242409	-1.139277	0.550960
F	4.911303	-1.140536	0.526383
F	5.657614	-1.528706	-1.452601
F	5.549558	-3.121532	-0.008462
O	0.479172	-2.369455	-0.171131
O	0.015403	-1.192360	1.983700
O	-0.516123	-0.262357	-2.188304
O	-4.495205	0.915927	2.536664
N	-1.153991	-0.416791	-0.016295
N	-2.482192	0.669135	-1.583966
N	-4.433723	1.814198	-1.313730
N	-3.436299	0.758225	0.531922
N	-5.447039	1.939456	0.805344
C	2.482448	-0.040276	-0.763042
C	2.752726	-1.251971	-1.617032
C	1.482379	0.085470	0.206900
C	3.510442	-2.388086	-0.924870
C	3.317361	1.065489	-0.936322
C	1.343167	1.242725	0.973729
C	4.899384	-2.040490	-0.468568
C	3.179543	2.223457	-0.193983
C	2.191003	2.313515	0.775076
C	-1.321047	-0.032355	-1.314615
C	-3.481629	1.089392	-0.751732
C	-5.395137	2.220173	-0.489186
C	-4.445938	1.204177	1.260278
C	-6.500584	3.025986	-1.070819
C	-3.456444	0.120277	3.108942
H	1.827837	-1.667036	-2.006967
H	3.317857	-0.925580	-2.490554
H	2.958460	-2.762625	-0.063028
H	3.593557	-3.218601	-1.629568
H	4.094982	1.013298	-1.687794
H	0.567012	1.322398	1.723529
H	3.846576	3.056582	-0.371583
H	2.075259	3.209861	1.368501
H	-1.879727	-0.158070	0.663960
H	-2.583441	0.949824	-2.551376
H	-7.250859	2.356828	-1.498484
H	-6.989174	3.630660	-0.310560
H	-6.139319	3.664702	-1.874414
H	-3.394386	-0.860151	2.636416
H	-3.727180	-0.007084	4.153220
H	-2.491138	0.624397	3.053581

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	1.776488
S1	N9	1.671436
S1	O6	1.451583
S1	O5	1.445963
F2	C20	1.341636
F3	C20	1.343561
F4	C20	1.342786
O7	C23	1.210015
O8	C28	1.428141
O8	C26	1.309457
N9	C23	1.364307
N9	H37	1.027802
N10	C23	1.383075
N10	C24	1.366786
N10	H38	1.012383
N11	C25	1.330040
N11	C24	1.321994
N12	C24	1.326459
N12	C26	1.322402
N13	C25	1.325633
N13	C26	1.322801
C14	C15	1.506836
C14	C16	1.398834
C14	C18	1.396360
C15	C17	1.531006
C15	H30	1.090387
C15	H29	1.086162
C16	C19	1.395223
C17	C20	1.502729
C17	H32	1.092366
C17	H31	1.089833
C18	C21	1.382371
C18	H33	1.082649
C19	C22	1.380174
C19	H34	1.082111
C21	C22	1.387226
C21	H35	1.081930
C22	H36	1.081197
C25	C27	1.486487
C27	H39	1.092512
C27	H41	1.088226
C27	H40	1.087357
C28	H44	1.090421
C28	H42	1.090124
C28	H43	1.086294

Solvation input


CPCM Dielectric	-0.03732834Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1853.88634976	Eh
Nuclear Repulsion	2995.19960498	Eh
Electronic Energy	-4849.08595474	Eh
One Electron Energy	-8502.34299996	Eh
Two Electron Energy	3653.25704522	Eh
Potential Energy	-3701.28875066	Eh
Kinetic Energy	1847.40240090	Eh
Virial Ratio	2.00350977
Dispersion correction	-0.024601935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.48416	25.05653	-1.42762
y	15.26795	-13.06882	2.19913
z	0.48205	-0.89003	-0.40798
μ [Debye]			6.74450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88634976	Eh
Final Single Point Energy	-1853.9109517
CPCM Dielectric	-0.03732834	Eh
Nuclear Repulsion	2995.19960498	Eh
Dispersion correction	-0.024601935	Eh

Report data

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