prosulfuron_CONF428_octanol

Title:	prosulfuron_CONF428_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427100
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_CONF428_octanol
S	0.322742	-0.837370	0.653323
F	5.358922	-3.385869	-0.182384
F	4.949590	-1.363293	0.419685
F	5.556375	-1.779497	-1.601487
O	0.434511	-2.110375	-0.025157
O	0.138461	-0.821816	2.093232
O	-0.450139	0.015189	-2.092626
O	-4.560242	0.889214	2.585110
N	-1.029423	-0.026399	0.100582
N	-2.489289	0.790942	-1.512848
N	-4.627466	1.552330	-1.312394
N	-3.466374	0.821641	0.594133
N	-5.679188	1.583161	0.791253
C	2.597111	0.013304	-0.775227
C	2.692904	-1.221387	-1.634611
C	1.655518	0.256660	0.231156
C	3.361220	-2.433056	-0.979552
C	3.545216	1.015864	-0.987971
C	1.676517	1.426008	0.991594
C	4.798862	-2.235206	-0.589633
C	3.571100	2.183210	-0.247583
C	2.634963	2.390837	0.754618
C	-1.259441	0.230868	-1.219034
C	-3.559547	1.061999	-0.707202
C	-5.665114	1.796972	-0.516618
C	-4.554445	1.098463	1.292542
C	-6.884103	2.371923	-1.143658
C	-3.389811	0.356300	3.206492
H	1.711050	-1.536838	-1.975264
H	3.243518	-0.955274	-2.537693
H	2.815314	-2.752483	-0.092121
H	3.322802	-3.264283	-1.686738
H	4.283209	0.872292	-1.766922
H	0.942229	1.596028	1.767700
H	4.325138	2.931317	-0.453576
H	2.646310	3.296365	1.345426
H	-1.779244	0.177617	0.773669
H	-2.629585	0.993959	-2.494728
H	-6.748688	3.447365	-1.280049
H	-7.056438	1.941416	-2.128475
H	-7.759495	2.220095	-0.517249
H	-3.632939	0.268986	4.261640
H	-2.536535	1.025562	3.093785
H	-3.144519	-0.631679	2.816452

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	1.775224
S1	N9	1.670792
S1	O6	1.451737
S1	O5	1.446848
F2	C20	1.342961
F3	C20	1.342265
F4	C20	1.343631
O7	C23	1.210227
O8	C28	1.428293
O8	C26	1.309409
N9	C23	1.363994
N9	H37	1.028057
N10	C23	1.382945
N10	C24	1.366744
N10	H38	1.012417
N11	C25	1.330347
N11	C24	1.321792
N12	C24	1.326622
N12	C26	1.322234
N13	C25	1.325307
N13	C26	1.323355
C14	C15	1.507375
C14	C16	1.399509
C14	C18	1.396170
C15	C17	1.530977
C15	H30	1.090664
C15	H29	1.086090
C16	C19	1.395020
C17	C20	1.502663
C17	H32	1.092029
C17	H31	1.089762
C18	C21	1.382585
C18	H33	1.082595
C19	C22	1.380461
C19	H34	1.081862
C21	C22	1.387036
C21	H35	1.081975
C22	H36	1.081279
C25	C27	1.486500
C27	H39	1.092481
C27	H40	1.088531
C27	H41	1.087084
C28	H43	1.090273
C28	H44	1.090138
C28	H42	1.086311

Solvation input


CPCM Dielectric	-0.03675306Eh
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	-1853.88685283	Eh
Nuclear Repulsion	2983.79903599	Eh
Electronic Energy	-4837.68588882	Eh
One Electron Energy	-8479.67516082	Eh
Two Electron Energy	3641.98927200	Eh
Potential Energy	-3701.28496090	Eh
Kinetic Energy	1847.39810807	Eh
Virial Ratio	2.00351237
Dispersion correction	-0.024303269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.15847	24.84097	-1.31750
y	15.32796	-13.13971	2.18825
z	0.79439	-1.23387	-0.43948
μ [Debye]			6.58782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1853.88685283	Eh
Final Single Point Energy	-1853.9111561
CPCM Dielectric	-0.03675306	Eh
Nuclear Repulsion	2983.79903599	Eh
Dispersion correction	-0.024303269	Eh

Report data

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