prosulfuron_CONF471_octanol

Title:	prosulfuron_CONF471_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427077
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_CONF471_octanol
S	0.893485	0.573679	1.354725
F	5.300606	-3.091852	-0.048346
F	3.538013	-4.088510	-0.779063
F	3.611172	-3.375230	1.250477
O	1.247930	-0.789319	1.687334
O	0.673816	1.532030	2.421861
O	0.120236	-0.750099	-1.177075
O	-6.591096	0.176291	-1.191149
N	-0.561303	0.580135	0.530384
N	-2.068667	-0.230668	-1.046823
N	-3.172996	1.005974	0.585226
N	-4.329570	-0.046171	-1.169477
N	-5.507171	1.171041	0.471795
C	3.270624	0.717646	-0.135745
C	3.839287	-0.576814	0.387842
C	2.029150	1.275845	0.183617
C	3.385699	-1.760460	-0.468319
C	4.053462	1.429122	-1.047149
C	1.617257	2.499649	-0.342312
C	3.957489	-3.071362	-0.010115
C	3.643121	2.628348	-1.599851
C	2.418009	3.173178	-1.242945
C	-0.766896	-0.173337	-0.589408
C	-3.222677	0.268919	-0.511744
C	-4.350536	1.436860	1.044239
C	-5.434301	0.430017	-0.631683
C	-4.332140	2.284471	2.264417
C	-6.624868	-0.616613	-2.377576
H	4.925769	-0.490149	0.343006
H	3.586302	-0.731663	1.433112
H	2.299787	-1.844196	-0.464198
H	3.689582	-1.607937	-1.506590
H	5.019627	1.023615	-1.321386
H	0.662345	2.927899	-0.065496
H	4.284699	3.141922	-2.303562
H	2.089104	4.116542	-1.656489
H	-1.375141	1.030904	0.973532
H	-2.186662	-0.782013	-1.887592
H	-5.325581	2.375593	2.695511
H	-3.645986	1.880320	3.007617
H	-3.976087	3.284760	2.008305
H	-6.224168	-1.614861	-2.203068
H	-6.075601	-0.142847	-3.190783
H	-7.674345	-0.692137	-2.648191

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	1.776025
S1	N9	1.672121
S1	O6	1.451024
S1	O5	1.447074
F2	C20	1.343817
F3	C20	1.342323
F4	C20	1.342149
O7	C23	1.210376
O8	C28	1.427391
O8	C26	1.309791
N9	C23	1.365256
N9	H37	1.030488
N10	C23	1.380986
N10	C24	1.366615
N10	H38	1.012322
N11	C25	1.335274
N11	C24	1.322521
N12	C24	1.325559
N12	C26	1.317728
N13	C26	1.331199
N13	C25	1.317633
C14	C15	1.507696
C14	C16	1.398154
C14	C18	1.396313
C15	C17	1.529631
C15	H29	1.090855
C15	H30	1.086540
C16	C19	1.394257
C17	C20	1.501785
C17	H32	1.092527
C17	H31	1.089144
C18	C21	1.382752
C18	H33	1.083105
C19	C22	1.380574
C19	H34	1.082535
C21	C22	1.387487
C21	H35	1.081938
C22	H36	1.081264
C25	C27	1.485805
C27	H41	1.092220
C27	H40	1.089262
C27	H39	1.086771
C28	H42	1.089731
C28	H43	1.089704
C28	H44	1.086434

Solvation input


CPCM Dielectric	-0.03958535Eh
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	-1853.88917652	Eh
Nuclear Repulsion	2941.18448185	Eh
Electronic Energy	-4795.07365837	Eh
One Electron Energy	-8394.83203755	Eh
Two Electron Energy	3599.75837918	Eh
Potential Energy	-3701.28343823	Eh
Kinetic Energy	1847.39426171	Eh
Virial Ratio	2.00351572
Dispersion correction	-0.022839719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.17783	19.57542	-1.60242
y	21.31015	-19.20780	2.10236
z	-6.85469	4.30257	-2.55212
μ [Debye]			9.33949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88917652	Eh
Final Single Point Energy	-1853.91201624
CPCM Dielectric	-0.03958535	Eh
Nuclear Repulsion	2941.18448185	Eh
Dispersion correction	-0.022839719	Eh

Report data

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