foramsulfuron_CONF162_octanol

Title:	foramsulfuron_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428071
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF162_octanol
S	-0.996341	1.315003	-1.407660
O	-1.599661	1.306482	-2.721884
O	-0.531150	2.563258	-0.833280
O	0.355535	0.782489	1.690522
O	-0.676627	-1.510618	-2.221443
O	-6.255578	-2.394089	1.288664
O	5.541850	-2.944996	0.059124
O	4.200659	1.486853	0.380677
N	0.352800	0.344891	-1.407475
N	-0.911184	2.554874	2.313166
N	-5.106645	-1.522257	-0.492204
N	1.452972	-1.697126	-1.504869
N	3.495802	-2.318473	-0.731753
N	2.815416	-0.066846	-0.561189
C	-2.106998	0.540955	-0.263432
C	-1.916257	0.702688	1.106140
C	-3.167168	-0.182751	-0.773234
C	-4.071369	-0.798011	0.091690
C	-2.830682	0.091838	1.951068
C	-0.714329	1.376420	1.706166
C	-3.893455	-0.653524	1.466789
C	-2.063140	3.397463	2.074753
C	0.207767	3.212074	2.954091
C	0.304586	-0.981404	-1.746485
C	2.637458	-1.330419	-0.903555
C	-6.085238	-2.246809	0.096645
C	4.642950	-2.000592	-0.150487
C	3.971069	0.238564	0.020153
C	4.952581	-0.708990	0.259527
C	5.240718	-4.280149	-0.336505
C	3.185159	2.465262	0.167152
H	-3.300233	-0.276842	-1.842876
H	-2.717143	0.194789	3.022556
H	-4.571048	-1.110355	2.168931
H	-5.123840	-1.528270	-1.501890
H	-1.790422	4.256229	1.458603
H	-2.459624	3.767684	3.019870
H	-2.857598	2.860938	1.566721
H	0.893704	2.487330	3.382432
H	0.757572	3.843868	2.251882
H	-0.164797	3.845227	3.758155
H	1.389411	-2.675228	-1.754989
H	-6.736067	-2.709733	-0.656888
H	5.890904	-0.461717	0.734222
H	4.358063	-4.664690	0.174816
H	6.105742	-4.872664	-0.050025
H	5.093707	-4.358992	-1.413861
H	3.595138	3.399997	0.541306
H	2.280217	2.223329	0.723851
H	2.951680	2.581951	-0.891960
H	1.195564	0.680183	-0.919164

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	C15	1.772559
S1	N9	1.661716
S1	O3	1.450674
S1	O2	1.446116
O4	C20	1.223768
O5	C24	1.211789
O6	C26	1.213102
O7	C30	1.424723
O7	C27	1.320552
O8	C31	1.426225
O8	C28	1.319437
N9	C24	1.369785
N9	H51	1.030107
N10	C23	1.447324
N10	C22	1.446997
N10	C20	1.340132
N11	C18	1.391855
N11	C26	1.352539
N11	H35	1.009850
N12	C25	1.378064
N12	C24	1.374564
N12	H42	1.011575
N13	C27	1.324714
N13	C25	1.320046
N14	C28	1.329198
N14	C25	1.321174
C15	C16	1.392217
C15	C17	1.381162
C16	C20	1.502856
C16	C19	1.386800
C17	C18	1.394352
C17	H32	1.081986
C18	C21	1.394069
C19	C21	1.385488
C19	H33	1.082394
C21	H34	1.077418
C22	H36	1.091556
C22	H37	1.089729
C22	H38	1.084951
C23	H40	1.092953
C23	H41	1.089131
C23	H39	1.085928
C26	H43	1.098039
C27	C29	1.390043
C28	C29	1.385108
C29	H44	1.080245
C30	H47	1.090195
C30	H45	1.090138
C30	H46	1.086927
C31	H50	1.090801
C31	H49	1.089663
C31	H48	1.087108

Solvation input


CPCM Dielectric	-0.05228227Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1913.37615799	Eh
Nuclear Repulsion	3505.75638651	Eh
Electronic Energy	-5419.13254450	Eh
One Electron Energy	-9594.74604687	Eh
Two Electron Energy	4175.61350237	Eh
Potential Energy	-3819.78150965	Eh
Kinetic Energy	1906.40535166	Eh
Virial Ratio	2.00365652
Dispersion correction	-0.030655253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.61910	-4.18910	0.43000
y	7.51821	-7.27163	0.24658
z	13.31485	-12.52078	0.79408
μ [Debye]			2.37935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37615799	Eh
Final Single Point Energy	-1913.40681324
CPCM Dielectric	-0.05228227	Eh
Nuclear Repulsion	3505.75638651	Eh
Dispersion correction	-0.030655253	Eh

Report data

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