nicosulfuron_CONF118_gas

Title:	nicosulfuron_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428771
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_CONF118_gas
S	0.026858	-2.763242	-0.090162
O	-0.562551	-3.310453	-1.301280
O	-1.282091	-1.804068	0.469488
O	-3.389491	1.138752	0.566741
O	2.794839	-2.124647	0.656872
O	-0.389454	2.161493	-2.704697
O	3.755588	4.080609	-1.891038
N	-4.223047	-0.946471	0.866783
N	0.980255	-1.454990	-0.544509
N	-0.044269	-1.314702	2.326169
N	2.851664	-0.092413	-0.321345
N	1.193191	1.010996	-1.525200
N	3.300048	1.989761	-1.102223
C	-1.137391	-1.131452	1.624959
C	-2.169063	-0.262389	1.990656
C	-3.318227	0.034945	1.073886
C	-1.988506	0.454761	3.159054
C	-0.847522	0.253113	3.926007
C	0.096581	-0.642718	3.462376
C	-4.188934	-2.244863	1.493728
C	-5.273519	-0.762927	-0.107023
C	2.232176	-1.296841	-0.012158
C	2.414892	1.011060	-1.015653
C	0.819770	2.103882	-2.184687
C	2.915788	3.067204	-1.769179
C	1.660369	3.193090	-2.350850
C	-1.303218	1.102281	-2.451020
C	5.035975	3.973588	-1.291036
H	-2.739804	1.170310	3.467340
H	0.595850	-0.689911	-1.111518
H	1.009927	-0.830331	4.013723
H	-3.867769	-3.020118	0.795033
H	-3.524449	-2.255716	2.353081
H	-5.187760	-2.501375	1.851652
H	-5.187859	-1.506484	-0.902955
H	-5.209913	0.228323	-0.543179
H	-6.253717	-0.876861	0.360975
H	3.789772	-0.013891	0.041020
H	1.356052	4.079331	-2.885681
H	-0.948661	0.153970	-2.858124
H	-2.222528	1.382721	-2.956891
H	-1.509358	0.993427	-1.386487
H	4.967585	3.846301	-0.210270
H	5.542929	4.908557	-1.514117
H	5.608760	3.142276	-1.702755
H	-0.690898	0.790324	4.850103

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	1.716558
S1	N9	1.681345
S1	O2	1.453840
O3	C14	1.344791
O4	C16	1.216826
O5	C22	1.203933
O6	C27	1.421706
O6	C24	1.317555
O7	C28	1.418043
O7	C25	1.321780
N8	C21	1.444118
N8	C20	1.442236
N8	C16	1.350840
N9	C22	1.369567
N9	H30	1.026943
N10	C19	1.327542
N10	C14	1.311561
N11	C22	1.389248
N11	C23	1.374949
N11	H38	1.008722
N12	C24	1.329950
N12	C23	1.323704
N13	C25	1.324149
N13	C23	1.322441
C14	C15	1.397624
C15	C16	1.499818
C15	C17	1.382772
C17	C18	1.389505
C17	H29	1.082358
C18	C19	1.381592
C18	H46	1.080315
C19	H31	1.083228
C20	H32	1.091944
C20	H34	1.091587
C20	H33	1.086345
C21	H35	1.092576
C21	H37	1.092150
C21	H36	1.084829
C24	C26	1.385854
C25	C26	1.389340
C26	H39	1.078924
C27	H40	1.091209
C27	H42	1.089758
C27	H41	1.086132
C28	H43	1.090383
C28	H45	1.090264
C28	H44	1.086708

Total SCF energy

	Value	Units
Total Energy	-1760.65505190	Eh
Nuclear Repulsion	2988.54692993	Eh
Electronic Energy	-4749.20198184	Eh
One Electron Energy	-8354.20888214	Eh
Two Electron Energy	3605.00690031	Eh
Potential Energy	-3515.17142215	Eh
Kinetic Energy	1754.51637025	Eh
Virial Ratio	2.00349879
Dispersion correction	-0.025132287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.42911	13.00257	-0.42654
y	7.78701	-6.72419	1.06283
z	1.74660	-0.90115	0.84545
μ [Debye]			3.61821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.6550519	Eh
Final Single Point Energy	-1760.68018419
Nuclear Repulsion	2988.54692993	Eh
Dispersion correction	-0.025132287	Eh

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