nicosulfuron_CONF14_gas

Title:	nicosulfuron_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428761
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_CONF14_gas
S	-0.037854	-3.027878	-0.146333
O	-0.744195	-3.418042	-1.359229
O	-1.278541	-2.279477	0.750326
O	-0.437719	1.362836	1.035308
O	2.219509	-1.640664	1.179597
O	-0.767895	1.195602	-3.547946
O	2.003853	4.447476	-1.718346
N	-2.516140	0.545952	0.667700
N	0.785922	-1.630773	-0.585844
N	-0.569688	-2.794992	2.859190
N	2.194331	0.172184	-0.171980
N	0.709806	0.656946	-1.895445
N	2.115658	2.301803	-0.960521
C	-0.949027	-1.874401	2.003268
C	-1.027924	-0.513194	2.297643
C	-1.306792	0.540850	1.268534
C	-0.656638	-0.128220	3.577698
C	-0.267872	-1.089621	4.494509
C	-0.235753	-2.411460	4.081003
C	-3.610918	-0.332849	1.001739
C	-2.794064	1.499596	-0.380809
C	1.754685	-1.082705	0.216646
C	1.635664	1.074858	-1.046118
C	0.178618	1.567021	-2.700315
C	1.577935	3.197438	-1.770654
C	0.574004	2.893342	-2.685680
C	-1.163423	-0.167523	-3.570330
C	2.993005	4.779255	-0.756525
H	-0.665633	0.920326	3.845277
H	0.406566	-1.044543	-1.340660
H	0.074921	-3.196635	4.759994
H	-3.783376	-1.076654	0.221737
H	-3.435286	-0.853045	1.938624
H	-4.523022	0.255397	1.121219
H	-3.610152	2.164868	-0.088936
H	-3.094014	0.983319	-1.295805
H	-1.915667	2.101823	-0.587508
H	2.860346	0.578955	0.467579
H	0.142582	3.634835	-3.340164
H	-1.929522	-0.239344	-4.337685
H	-1.585285	-0.490706	-2.616393
H	-0.336565	-0.830286	-3.828790
H	3.921312	4.232818	-0.924774
H	2.650984	4.577652	0.258877
H	3.172224	5.844492	-0.875996
H	0.021184	-0.820994	5.500420

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	1.703938
S1	N9	1.680381
S1	O2	1.456799
O3	C14	1.357398
O4	C16	1.218747
O5	C22	1.206090
O6	C27	1.419526
O6	C24	1.323751
O7	C28	1.419013
O7	C25	1.321642
N8	C21	1.444316
N8	C20	1.443057
N8	C16	1.350389
N9	C22	1.372177
N9	H30	1.028263
N10	C19	1.323418
N10	C14	1.313007
N11	C22	1.385303
N11	C23	1.375153
N11	H38	1.008997
N12	C24	1.325976
N12	C23	1.324092
N13	C25	1.321977
N13	C23	1.320271
C14	C15	1.394907
C15	C16	1.499280
C15	C17	1.387299
C17	C18	1.384187
C17	H29	1.082187
C18	C19	1.385380
C18	H46	1.080542
C19	H31	1.083534
C20	H34	1.091899
C20	H32	1.091508
C20	H33	1.085912
C21	H35	1.092601
C21	H36	1.092579
C21	H37	1.084889
C24	C26	1.384078
C25	C26	1.391986
C26	H39	1.079021
C27	H41	1.091976
C27	H42	1.090757
C27	H40	1.086692
C28	H44	1.090258
C28	H43	1.090255
C28	H45	1.086795

Total SCF energy

	Value	Units
Total Energy	-1760.65257124	Eh
Nuclear Repulsion	3126.47619820	Eh
Electronic Energy	-4887.12876944	Eh
One Electron Energy	-8630.42040570	Eh
Two Electron Energy	3743.29163626	Eh
Potential Energy	-3515.16642293	Eh
Kinetic Energy	1754.51385170	Eh
Virial Ratio	2.00349882
Dispersion correction	-0.030450989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.93925	10.16517	-0.77408
y	15.80598	-14.04297	1.76301
z	-1.38660	1.75263	0.36603
μ [Debye]			4.98179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.65257124	Eh
Final Single Point Energy	-1760.68302222
Nuclear Repulsion	3126.4761982	Eh
Dispersion correction	-0.030450989	Eh

Report data

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