prosulfuron_CONF478_octanol

Title:	prosulfuron_CONF478_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427070
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_CONF478_octanol
S	0.624802	-0.195528	1.011638
F	4.695259	-4.034111	-0.147646
F	4.582884	-3.182204	-2.120712
F	2.789359	-3.821101	-1.123837
O	0.819113	-1.568929	0.598832
O	0.404708	0.094826	2.417686
O	-0.152691	0.055466	-1.862944
O	-4.450421	1.236547	2.569877
N	-0.754989	0.418822	0.294549
N	-2.288930	0.646544	-1.438719
N	-4.538625	1.005541	-1.376743
N	-3.309699	0.954772	0.624318
N	-5.633548	1.287493	0.685980
C	2.886241	0.455969	-0.526942
C	3.003501	-0.895480	-1.181943
C	1.926512	0.850439	0.411934
C	3.825681	-1.850838	-0.314431
C	3.856217	1.404118	-0.856646
C	1.931933	2.125328	0.976840
C	3.970283	-3.216250	-0.925819
C	3.873694	2.670921	-0.302243
C	2.903549	3.038564	0.618341
C	-0.997767	0.344870	-1.046534
C	-3.412534	0.878000	-0.695375
C	-5.625276	1.208754	-0.637572
C	-4.450327	1.156598	1.262837
C	-6.918163	1.380820	-1.350446
C	-3.215560	1.095286	3.273655
H	2.028622	-1.314419	-1.408396
H	3.509942	-0.747150	-2.136409
H	4.827806	-1.446441	-0.154534
H	3.370034	-1.970952	0.669218
H	4.616978	1.132027	-1.577716
H	1.179525	2.416180	1.697246
H	4.645198	3.372115	-0.591293
H	2.903330	4.026108	1.058502
H	-1.539972	0.657476	0.914012
H	-2.437313	0.610062	-2.439677
H	-7.051613	2.433871	-1.608957
H	-6.934271	0.812353	-2.277812
H	-7.755351	1.086295	-0.721985
H	-2.771015	0.113529	3.109313
H	-3.465616	1.197425	4.325809
H	-2.507314	1.877526	2.999806

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	1.774300
S1	N9	1.671965
S1	O6	1.452487
S1	O5	1.447203
F2	C20	1.341656
F3	C20	1.343208
F4	C20	1.341506
O7	C23	1.210138
O8	C28	1.428335
O8	C26	1.309483
N9	C23	1.364886
N9	H37	1.028051
N10	C23	1.382721
N10	C24	1.366974
N10	H38	1.012554
N11	C25	1.329842
N11	C24	1.322350
N12	C24	1.325918
N12	C26	1.322676
N13	C25	1.325918
N13	C26	1.322841
C14	C15	1.506383
C14	C16	1.399348
C14	C18	1.395903
C15	C17	1.530120
C15	H30	1.090637
C15	H29	1.084979
C16	C19	1.394450
C17	C20	1.503015
C17	H31	1.092409
C17	H32	1.090691
C18	C21	1.382916
C18	H33	1.082928
C19	C22	1.380782
C19	H34	1.081526
C21	C22	1.387018
C21	H35	1.081869
C22	H36	1.081196
C25	C27	1.486389
C27	H39	1.092499
C27	H40	1.087852
C27	H41	1.087470
C28	H44	1.090186
C28	H42	1.090172
C28	H43	1.086273

Solvation input


CPCM Dielectric	-0.03855807Eh
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	-1853.88860936	Eh
Nuclear Repulsion	2961.02356110	Eh
Electronic Energy	-4814.91217046	Eh
One Electron Energy	-8434.20231701	Eh
Two Electron Energy	3619.29014655	Eh
Potential Energy	-3701.28321391	Eh
Kinetic Energy	1847.39460456	Eh
Virial Ratio	2.00351522
Dispersion correction	-0.023555114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.23666	17.75277	-0.48389
y	24.10272	-20.92501	3.17771
z	4.99442	-5.07033	-0.07591
μ [Debye]			8.17247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88860936	Eh
Final Single Point Energy	-1853.91216447
CPCM Dielectric	-0.03855807	Eh
Nuclear Repulsion	2961.0235611	Eh
Dispersion correction	-0.023555114	Eh

Report data

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