prosulfuron_CONF424_octanol

Title:	prosulfuron_CONF424_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427104
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_CONF424_octanol
S	0.332364	-0.784518	0.649289
F	5.302032	-3.481025	-0.268211
F	5.028577	-1.427276	0.305737
F	5.530757	-1.915244	-1.727751
O	0.418950	-2.050326	-0.046349
O	0.148788	-0.781313	2.089421
O	-0.450386	0.080901	-2.091688
O	-4.536364	0.927840	2.614086
N	-1.005074	0.057440	0.107903
N	-2.497693	0.825616	-1.500557
N	-4.665954	1.495445	-1.296741
N	-3.456786	0.862782	0.614986
N	-5.699621	1.530223	0.815676
C	2.634308	0.028030	-0.758317
C	2.695776	-1.192766	-1.640493
C	1.690049	0.284580	0.242851
C	3.330163	-2.435211	-1.009128
C	3.615737	1.003449	-0.944836
C	1.737268	1.442768	1.019204
C	4.790410	-2.308630	-0.678076
C	3.669161	2.158538	-0.186743
C	2.726532	2.381643	0.806110
C	-1.253901	0.294951	-1.212511
C	-3.572177	1.067073	-0.690599
C	-5.707043	1.711328	-0.497179
C	-4.550647	1.106499	1.316979
C	-6.975051	2.154742	-1.133746
C	-3.337405	0.465910	3.237527
H	1.704715	-1.473004	-1.985026
H	3.250752	-0.925095	-2.540551
H	2.805654	-2.727893	-0.099680
H	3.223165	-3.264071	-1.711807
H	4.358502	0.848674	-1.717335
H	0.999846	1.624568	1.789711
H	4.449501	2.884825	-0.371857
H	2.757583	3.278546	1.409263
H	-1.749303	0.261330	0.786737
H	-2.653195	1.007744	-2.484291
H	-7.496386	1.285587	-1.542032
H	-7.634094	2.632415	-0.413102
H	-6.780727	2.832807	-1.962657
H	-2.515235	1.167353	3.094198
H	-3.053480	-0.522456	2.875520
H	-3.565326	0.401176	4.297692

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	1.775238
S1	N9	1.670549
S1	O6	1.451789
S1	O5	1.446955
F2	C20	1.343226
F3	C20	1.342161
F4	C20	1.343385
O7	C23	1.210126
O8	C28	1.428132
O8	C26	1.309431
N9	C23	1.364485
N9	H37	1.027747
N10	C23	1.382604
N10	C24	1.367059
N10	H38	1.012464
N11	C25	1.330327
N11	C24	1.321839
N12	C24	1.326500
N12	C26	1.322393
N13	C25	1.325308
N13	C26	1.323249
C14	C15	1.507433
C14	C16	1.399922
C14	C18	1.396221
C15	C17	1.531254
C15	H30	1.090757
C15	H29	1.086019
C16	C19	1.395118
C17	C20	1.502644
C17	H32	1.091886
C17	H31	1.089894
C18	C21	1.382675
C18	H33	1.082779
C19	C22	1.380412
C19	H34	1.081907
C21	C22	1.387113
C21	H35	1.081985
C22	H36	1.081292
C25	C27	1.486499
C27	H39	1.092666
C27	H41	1.088406
C27	H40	1.087123
C28	H43	1.090197
C28	H42	1.090197
C28	H44	1.086319

Solvation input


CPCM Dielectric	-0.03679153Eh
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	-1853.88700934	Eh
Nuclear Repulsion	2978.16908206	Eh
Electronic Energy	-4832.05609139	Eh
One Electron Energy	-8468.41031557	Eh
Two Electron Energy	3636.35422418	Eh
Potential Energy	-3701.28156286	Eh
Kinetic Energy	1847.39455352	Eh
Virial Ratio	2.00351439
Dispersion correction	-0.024200993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.16249	24.84084	-1.32166
y	15.36481	-13.20949	2.15532
z	1.44977	-1.80561	-0.35584
μ [Debye]			6.48971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88700934	Eh
Final Single Point Energy	-1853.91121033
CPCM Dielectric	-0.03679153	Eh
Nuclear Repulsion	2978.16908206	Eh
Dispersion correction	-0.024200993	Eh

Report data

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