prosulfuron_CONF427_octanol

Title:	prosulfuron_CONF427_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427101
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_CONF427_octanol
S	1.074099	1.754748	-1.244328
F	2.058999	-3.898839	-0.351128
F	2.657308	-3.723634	-2.411488
F	0.785163	-2.887032	-1.756963
O	0.972249	3.151727	-1.609118
O	1.088646	0.748530	-2.289754
O	0.022479	2.935683	1.266765
O	-5.669702	-0.668003	2.100346
N	-0.241012	1.324164	-0.312187
N	-1.790376	1.595133	1.396380
N	-2.414151	-0.119925	-0.045573
N	-3.735905	0.487180	1.798904
N	-4.423800	-1.250805	0.358479
C	2.844483	0.292009	0.317738
C	2.121692	-1.003339	0.055123
C	2.471617	1.547793	-0.174728
C	2.766477	-1.767383	-1.102788
C	3.993188	0.242461	1.103434
C	3.201542	2.695925	0.112625
C	2.068994	-3.064118	-1.403197
C	4.739121	1.375579	1.383727
C	4.342614	2.608218	0.889580
C	-0.616653	2.020642	0.801485
C	-2.667953	0.615734	1.023893
C	-3.327107	-1.048950	-0.341199
C	-4.573932	-0.454862	1.416204
C	-3.066616	-1.887526	-1.539675
C	-5.935215	0.136042	3.249594
H	2.178753	-1.600974	0.966031
H	1.061727	-0.848440	-0.132237
H	2.764423	-1.162301	-2.009683
H	3.809402	-1.992482	-0.869885
H	4.306378	-0.712729	1.507434
H	2.887925	3.657732	-0.266275
H	5.628113	1.294470	1.995093
H	4.912039	3.500645	1.109825
H	-0.871564	0.581180	-0.653677
H	-2.049889	2.116821	2.224361
H	-3.854214	-2.620875	-1.688230
H	-2.992166	-1.259762	-2.428729
H	-2.112666	-2.405987	-1.435489
H	-6.024161	1.190046	2.987760
H	-5.163581	0.014955	4.009352
H	-6.884489	-0.219183	3.640640

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	1.771985
S1	N9	1.668474
S1	O6	1.451069
S1	O5	1.447410
F2	C20	1.343022
F3	C20	1.340793
F4	C20	1.343403
O7	C23	1.209246
O8	C28	1.427500
O8	C26	1.309271
N9	C23	1.366182
N9	H37	1.032587
N10	C23	1.382962
N10	C24	1.366788
N10	H38	1.012451
N11	C25	1.335654
N11	C24	1.322636
N12	C24	1.325779
N12	C26	1.317646
N13	C26	1.332234
N13	C25	1.316446
C14	C15	1.506426
C14	C16	1.399480
C14	C18	1.392586
C15	C17	1.529794
C15	H29	1.090952
C15	H30	1.087485
C16	C19	1.390528
C17	C20	1.502747
C17	H32	1.092065
C17	H31	1.090223
C18	C21	1.385257
C18	H33	1.083371
C19	C22	1.383256
C19	H34	1.080275
C21	C22	1.385929
C21	H35	1.081968
C22	H36	1.081286
C25	C27	1.485736
C27	H40	1.090893
C27	H41	1.090723
C27	H39	1.086361
C28	H42	1.089676
C28	H43	1.089639
C28	H44	1.086381

Solvation input


CPCM Dielectric	-0.03984879Eh
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	-1853.89156475	Eh
Nuclear Repulsion	3004.79675435	Eh
Electronic Energy	-4858.68831910	Eh
One Electron Energy	-8521.52413730	Eh
Two Electron Energy	3662.83581820	Eh
Potential Energy	-3701.29115052	Eh
Kinetic Energy	1847.39958577	Eh
Virial Ratio	2.00351412
Dispersion correction	-0.023529168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.59495	7.52772	-0.06723
y	9.02733	-9.58677	-0.55944
z	12.95540	-10.28567	2.66972
μ [Debye]			6.93539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.89156475	Eh
Final Single Point Energy	-1853.91509392
CPCM Dielectric	-0.03984879	Eh
Nuclear Repulsion	3004.79675435	Eh
Dispersion correction	-0.023529168	Eh

Report data

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