prosulfuron_CONF535_octanol

Title:	prosulfuron_CONF535_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427046
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_CONF535_octanol
S	1.154046	0.526912	1.527081
F	3.798112	-2.090561	0.363053
F	3.798881	-3.967118	-0.690414
F	2.081535	-3.386700	0.464294
O	1.176118	-0.893811	1.816057
O	1.279344	1.468201	2.620750
O	-0.022292	2.954544	0.314231
O	-6.372453	0.918881	-0.904270
N	-0.319895	0.750200	0.768142
N	-2.044618	2.046605	-0.102678
N	-2.783236	-0.112428	0.352072
N	-4.214567	1.528025	-0.532918
N	-5.027458	-0.636547	-0.067943
C	2.492842	0.200782	-0.892905
C	1.652268	-0.983884	-1.307984
C	2.350929	0.940044	0.285770
C	2.453879	-2.257569	-1.582745
C	3.476129	0.631891	-1.782040
C	3.158238	2.038247	0.568139
C	3.027951	-2.916360	-0.359393
C	4.292667	1.715387	-1.509687
C	4.139425	2.421023	-0.326276
C	-0.735726	1.978507	0.337838
C	-3.037587	1.108514	-0.089090
C	-3.818945	-0.955808	0.347352
C	-5.164943	0.616386	-0.497225
C	-3.574989	-2.326956	0.864732
C	-6.633845	2.242949	-1.369187
H	0.850918	-1.203897	-0.609763
H	1.157375	-0.718700	-2.244431
H	1.804243	-2.983280	-2.075643
H	3.273327	-2.058645	-2.275401
H	3.603383	0.105719	-2.720150
H	3.025841	2.598755	1.481813
H	5.046376	2.011375	-2.227337
H	4.769477	3.270916	-0.102824
H	-1.016261	-0.009058	0.810656
H	-2.318996	2.959276	-0.444346
H	-4.419972	-2.980137	0.664744
H	-2.674173	-2.751612	0.422410
H	-3.413483	-2.288038	1.943890
H	-6.037613	2.483287	-2.249208
H	-6.447436	2.983868	-0.592035
H	-7.687421	2.256326	-1.634050

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	1.773150
S1	N9	1.672826
S1	O5	1.449982
S1	O6	1.448391
F2	C20	1.340530
F3	C20	1.344619
F4	C20	1.339919
O7	C23	1.209212
O8	C28	1.427456
O8	C26	1.309683
N9	C23	1.366314
N9	H37	1.031119
N10	C23	1.382711
N10	C24	1.366084
N10	H38	1.012417
N11	C25	1.335667
N11	C24	1.322882
N12	C24	1.325992
N12	C26	1.317412
N13	C26	1.331550
N13	C25	1.317156
C14	C15	1.510725
C14	C16	1.398543
C14	C18	1.394012
C15	C17	1.529819
C15	H30	1.091867
C15	H29	1.085394
C16	C19	1.391952
C17	C20	1.503381
C17	H31	1.091619
C17	H32	1.091255
C18	C21	1.383790
C18	H33	1.083098
C19	C22	1.381747
C19	H34	1.080046
C21	C22	1.386314
C21	H35	1.081992
C22	H36	1.081302
C25	C27	1.485679
C27	H41	1.091870
C27	H40	1.089702
C27	H39	1.086571
C28	H42	1.089813
C28	H43	1.089805
C28	H44	1.086441

Solvation input


CPCM Dielectric	-0.04546142Eh
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	-1853.88786772	Eh
Nuclear Repulsion	3011.60575130	Eh
Electronic Energy	-4865.49361902	Eh
One Electron Energy	-8535.95623873	Eh
Two Electron Energy	3670.46261971	Eh
Potential Energy	-3701.28809267	Eh
Kinetic Energy	1847.40022495	Eh
Virial Ratio	2.00351177
Dispersion correction	-0.023414912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.81947	17.22618	-1.59329
y	11.80347	-11.11041	0.69306
z	-11.79233	8.28866	-3.50367
μ [Debye]			9.94054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88786772	Eh
Final Single Point Energy	-1853.91128263
CPCM Dielectric	-0.04546142	Eh
Nuclear Repulsion	3011.6057513	Eh
Dispersion correction	-0.023414912	Eh

Report data

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