foramsulfuron_CONF163_octanol

Title:	foramsulfuron_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428070
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_CONF163_octanol
S	-0.998069	1.318863	-1.415549
O	-1.608648	1.312873	-2.726172
O	-0.530752	2.565287	-0.839173
O	0.375390	0.769913	1.668394
O	-0.679947	-1.506482	-2.232774
O	-6.248031	-2.390529	1.299395
O	5.519722	-2.946585	0.096571
O	4.198867	1.494449	0.361149
N	0.352348	0.349901	-1.424873
N	-0.887610	2.535542	2.316397
N	-5.107538	-1.516461	-0.485789
N	1.447264	-1.695279	-1.509312
N	3.482378	-2.318930	-0.716685
N	2.812461	-0.062084	-0.574552
C	-2.102002	0.539881	-0.267462
C	-1.901285	0.693903	1.101678
C	-3.166959	-0.179386	-0.773745
C	-4.066053	-0.797858	0.094338
C	-2.810216	0.079220	1.949791
C	-0.694857	1.362806	1.697881
C	-3.877466	-0.661877	1.468962
C	-2.043298	3.378414	2.099378
C	0.231887	3.184679	2.964381
C	0.301473	-0.977655	-1.757860
C	2.630009	-1.328347	-0.904414
C	-6.085372	-2.239078	0.106817
C	4.626627	-2.000549	-0.129900
C	3.964993	0.243537	0.012645
C	4.939326	-0.706554	0.270057
C	5.219184	-4.283658	-0.291989
C	3.191254	2.476373	0.129698
H	-3.307582	-0.267039	-1.843014
H	-2.688885	0.175654	3.021077
H	-4.550564	-1.122268	2.173133
H	-5.131873	-1.516467	-1.495367
H	-1.772528	4.254951	1.507158
H	-2.443797	3.721322	3.053496
H	-2.834153	2.852617	1.573956
H	0.770555	3.838771	2.273956
H	-0.138607	3.794149	3.787647
H	0.927112	2.454279	3.367513
H	1.382719	-2.674681	-1.753931
H	-6.744147	-2.695000	-0.643984
H	5.874957	-0.459418	0.750090
H	5.085546	-4.370462	-1.370537
H	4.329012	-4.661794	0.211055
H	6.078812	-4.876530	0.009740
H	2.957835	2.575885	-0.931142
H	3.608405	3.414741	0.486454
H	2.284611	2.251897	0.691188
H	1.196279	0.684864	-0.938111

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	1.773016
S1	N9	1.662107
S1	O3	1.450575
S1	O2	1.445882
O4	C20	1.223855
O5	C24	1.211770
O6	C26	1.213111
O7	C30	1.424453
O7	C27	1.320565
O8	C31	1.425843
O8	C28	1.319444
N9	C24	1.369625
N9	H51	1.030222
N10	C23	1.447251
N10	C22	1.446771
N10	C20	1.339786
N11	C18	1.391987
N11	C26	1.352596
N11	H35	1.009871
N12	C25	1.378197
N12	C24	1.374626
N12	H42	1.011550
N13	C27	1.324760
N13	C25	1.320239
N14	C28	1.329110
N14	C25	1.321181
C15	C16	1.392320
C15	C17	1.381232
C16	C20	1.502783
C16	C19	1.386826
C17	C18	1.394434
C17	H32	1.082032
C18	C21	1.394147
C19	C21	1.385440
C19	H33	1.082439
C21	H34	1.077440
C22	H36	1.091951
C22	H37	1.090104
C22	H38	1.085349
C23	H39	1.093017
C23	H40	1.089260
C23	H41	1.085973
C26	H43	1.097976
C27	C29	1.390025
C28	C29	1.385012
C29	H44	1.080238
C30	H45	1.090257
C30	H46	1.090159
C30	H47	1.086967
C31	H48	1.090765
C31	H50	1.089799
C31	H49	1.087117

Solvation input


CPCM Dielectric	-0.05247522Eh
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	-1913.37619270	Eh
Nuclear Repulsion	3507.55479897	Eh
Electronic Energy	-5420.93099167	Eh
One Electron Energy	-9598.37494748	Eh
Two Electron Energy	4177.44395581	Eh
Potential Energy	-3819.77959999	Eh
Kinetic Energy	1906.40340729	Eh
Virial Ratio	2.00365756
Dispersion correction	-0.030682828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.67816	-4.25073	0.42743
y	7.44113	-7.19615	0.24498
z	13.45875	-12.63135	0.82740
μ [Debye]			2.44767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.3761927	Eh
Final Single Point Energy	-1913.40687553
CPCM Dielectric	-0.05247522	Eh
Nuclear Repulsion	3507.55479897	Eh
Dispersion correction	-0.030682828	Eh

Report data

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