nicosulfuron_CONF18_gas

Title:	nicosulfuron_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428753
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF18_gas
S	1.829823	-1.893632	1.500127
O	2.023983	-3.076856	0.672948
O	0.175684	-2.012581	1.891214
O	-1.560309	0.788312	0.093368
O	2.064655	1.031553	1.897457
O	-0.612685	3.456649	-3.801994
O	0.115930	-1.130941	-3.665248
N	-2.366623	-1.316134	0.304047
N	1.705874	-0.635359	0.392709
N	0.185867	-0.955351	3.915263
N	1.468452	1.597993	-0.208385
N	0.448250	2.527866	-2.011983
N	0.817842	0.200155	-1.949751
C	-0.313180	-1.041169	2.703830
C	-1.299449	-0.193485	2.198739
C	-1.749878	-0.208338	0.769031
C	-1.747590	0.814656	3.039823
C	-1.238288	0.909891	4.323288
C	-0.267803	0.000107	4.710519
C	-2.720731	-2.464274	1.103812
C	-2.733971	-1.402917	-1.090044
C	1.763957	0.678317	0.783972
C	0.880182	1.419740	-1.438398
C	-0.144282	2.385559	-3.185063
C	0.219283	0.073632	-3.126172
C	-0.303703	1.154637	-3.814482
C	-0.488424	4.712719	-3.154478
C	0.686443	-2.234835	-2.979849
H	-2.484603	1.522128	2.682828
H	1.382498	-0.835661	-0.562518
H	0.167915	0.044071	5.701626
H	-2.658725	-2.245806	2.165788
H	-3.753151	-2.747671	0.889827
H	-2.078694	-3.320329	0.889370
H	-2.422461	-0.508885	-1.619558
H	-3.816115	-1.509489	-1.195701
H	-2.264672	-2.273379	-1.554589
H	1.451495	2.551476	0.120928
H	-0.790000	1.052518	-4.772224
H	-0.999334	4.722478	-2.191423
H	-0.954291	5.433526	-3.821282
H	0.555287	4.985778	-2.996374
H	1.759898	-2.113579	-2.829352
H	0.511578	-3.098593	-3.615554
H	0.216004	-2.407473	-2.009946
H	-1.571173	1.680907	5.003230

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	O3	1.703900
S1	N9	1.680770
S1	O2	1.456689
O3	C14	1.357562
O4	C16	1.218921
O5	C22	1.206252
O6	C27	1.418601
O6	C24	1.321832
O7	C28	1.419098
O7	C25	1.323737
N8	C21	1.444287
N8	C20	1.443344
N8	C16	1.350480
N9	C22	1.371935
N9	H30	1.028179
N10	C19	1.323310
N10	C14	1.313005
N11	C22	1.384883
N11	C23	1.375052
N11	H38	1.008893
N12	C24	1.321916
N12	C23	1.320420
N13	C25	1.325989
N13	C23	1.323917
C14	C15	1.395139
C15	C16	1.499057
C15	C17	1.387300
C17	C18	1.384103
C17	H29	1.082197
C18	C19	1.385459
C18	H46	1.080555
C19	H31	1.083548
C20	H33	1.091785
C20	H34	1.091342
C20	H32	1.085986
C21	H37	1.092588
C21	H36	1.092500
C21	H35	1.084766
C24	C26	1.391672
C25	C26	1.384145
C26	H39	1.078973
C27	H42	1.090363
C27	H40	1.090229
C27	H41	1.086841
C28	H45	1.091709
C28	H43	1.090714
C28	H44	1.086635

Total SCF energy

	Value	Units
Total Energy	-1760.65257530	Eh
Nuclear Repulsion	3124.73336958	Eh
Electronic Energy	-4885.38594488	Eh
One Electron Energy	-8626.98551074	Eh
Two Electron Energy	3741.59956586	Eh
Potential Energy	-3515.16604065	Eh
Kinetic Energy	1754.51346535	Eh
Virial Ratio	2.00349904
Dispersion correction	-0.030283785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.41692	14.71474	-1.70219
y	0.91030	-0.26193	0.64837
z	-9.53109	8.91286	-0.61823
μ [Debye]			4.88926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.6525753	Eh
Final Single Point Energy	-1760.68285909
Nuclear Repulsion	3124.73336958	Eh
Dispersion correction	-0.030283785	Eh

Report data

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