prosulfuron_CONF425_octanol

Title:	prosulfuron_CONF425_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427103
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_CONF425_octanol
S	1.341882	1.193058	1.598882
F	2.875050	-4.267784	0.263058
F	1.968527	-3.646031	-1.587298
F	0.947511	-3.311207	0.275160
O	1.505858	-0.132169	2.166893
O	1.355706	2.343201	2.476896
O	-0.088858	3.183402	-0.078693
O	-5.964900	-0.048540	-1.150849
N	-0.132332	1.098640	0.821832
N	-1.953069	1.936969	-0.350102
N	-2.371180	-0.206804	0.448764
N	-3.974751	0.986699	-0.784438
N	-4.453092	-1.182936	0.011623
C	2.746324	0.495605	-0.693527
C	2.029900	-0.823015	-0.822368
C	2.518881	1.454226	0.300141
C	2.833275	-1.952987	-0.176012
C	3.732287	0.788239	-1.632555
C	3.232081	2.647049	0.348096
C	2.158314	-3.289019	-0.306598
C	4.461020	1.965437	-1.587614
C	4.211044	2.900374	-0.595537
C	-0.672531	2.145098	0.129763
C	-2.783928	0.859956	-0.215618
C	-3.246241	-1.211777	0.536435
C	-4.761317	-0.060260	-0.635670
C	-2.806664	-2.419840	1.280939
C	-6.396373	1.102690	-1.875712
H	1.025409	-0.784768	-0.406996
H	1.903678	-1.024203	-1.887201
H	3.820168	-2.026154	-0.637828
H	2.989125	-1.752292	0.884130
H	3.927497	0.072221	-2.421785
H	3.029654	3.378685	1.116800
H	5.221276	2.153993	-2.334045
H	4.768109	3.826267	-0.556111
H	-0.725137	0.266992	0.978413
H	-2.335159	2.716135	-0.871602
H	-3.562643	-3.199384	1.252745
H	-1.878260	-2.806747	0.859800
H	-2.600774	-2.163009	2.321233
H	-5.772720	1.279002	-2.751666
H	-6.400208	1.993345	-1.248064
H	-7.411256	0.882836	-2.194955

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	1.772079
S1	N9	1.669140
S1	O5	1.451121
S1	O6	1.447041
F2	C20	1.340224
F3	C20	1.343008
F4	C20	1.343495
O7	C23	1.209216
O8	C28	1.427209
O8	C26	1.309259
N9	C23	1.365961
N9	H37	1.033235
N10	C23	1.383245
N10	C24	1.366883
N10	H38	1.012450
N11	C25	1.335436
N11	C24	1.322778
N12	C24	1.325775
N12	C26	1.317931
N13	C26	1.332063
N13	C25	1.316339
C14	C15	1.506195
C14	C16	1.399307
C14	C18	1.392671
C15	C17	1.529714
C15	H30	1.090999
C15	H29	1.087658
C16	C19	1.390604
C17	C20	1.502533
C17	H31	1.092056
C17	H32	1.090169
C18	C21	1.385232
C18	H33	1.083362
C19	C22	1.383107
C19	H34	1.080358
C21	C22	1.385934
C21	H35	1.081990
C22	H36	1.081274
C25	C27	1.485574
C27	H41	1.091130
C27	H40	1.090408
C27	H39	1.086273
C28	H42	1.089644
C28	H43	1.089598
C28	H44	1.086388

Solvation input


CPCM Dielectric	-0.03981716Eh
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	-1853.89166188	Eh
Nuclear Repulsion	3005.49745920	Eh
Electronic Energy	-4859.38912108	Eh
One Electron Energy	-8522.91499169	Eh
Two Electron Energy	3663.52587061	Eh
Potential Energy	-3701.29480944	Eh
Kinetic Energy	1847.40314756	Eh
Virial Ratio	2.00351224
Dispersion correction	-0.023547815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.41176	8.83670	-0.57506
y	12.93702	-12.44979	0.48723
z	-6.68526	4.09256	-2.59270
μ [Debye]			6.86294

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.89166188	Eh
Final Single Point Energy	-1853.91520969
CPCM Dielectric	-0.03981716	Eh
Nuclear Repulsion	3005.4974592	Eh
Dispersion correction	-0.023547815	Eh

Report data

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