azimsulfuron_CONF39_gas

Title:	azimsulfuron_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427331
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF39_gas
S	-2.028246	0.697916	-1.289050
O	-2.710856	1.879929	-1.747442
O	-1.862247	-0.447296	-2.149145
O	-1.078337	2.655431	0.725792
O	5.552682	1.307934	1.080805
O	3.151272	-1.027963	-2.133546
N	-3.827435	0.790516	0.808996
N	-0.484020	1.082674	-0.808150
N	-4.254728	0.117734	1.861528
N	-1.585752	-3.183213	1.343470
N	-0.373148	-1.855981	0.075264
N	-0.457156	-3.727280	0.969838
N	1.097919	2.087885	0.567074
N	0.277592	-2.958793	0.215048
N	3.321524	1.703982	0.820400
N	2.104065	0.509543	-0.810909
C	-2.795125	0.163461	0.204574
C	-2.541518	-0.990096	0.928485
C	-3.497664	-0.954473	1.951334
C	-1.519724	-1.997774	0.765293
C	-4.469836	2.051918	0.490529
C	-0.229737	1.988234	0.186597
C	2.217060	1.394660	0.163143
C	-0.060442	-5.058494	1.351738
C	4.414630	1.048342	0.459897
C	3.208685	-0.139871	-1.162404
C	4.429463	0.090651	-0.546563
C	5.552537	2.280164	2.113167
C	1.906788	-1.252508	-2.787098
H	-3.644108	-1.670040	2.744326
H	0.271793	0.449951	-1.093069
H	-3.736880	2.851220	0.453565
H	-5.181725	2.236279	1.287602
H	-4.992363	1.995480	-0.460313
H	0.012923	-5.127483	2.434325
H	0.906870	-5.260525	0.903839
H	-0.790932	-5.779461	0.993495
H	5.327663	-0.434759	-0.831800
H	5.258441	3.263250	1.744437
H	6.575752	2.321262	2.477085
H	4.886717	2.003155	2.931060
H	1.539780	-0.348291	-3.274759
H	1.146465	-1.621881	-2.100167
H	2.107632	-2.007286	-3.542400
H	1.259458	2.749380	1.311434

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	C17	1.762004
S1	N8	1.662509
S1	O3	1.441815
S1	O2	1.439873
O4	C22	1.206650
O5	C28	1.418098
O5	C25	1.322149
O6	C29	1.423479
O6	C26	1.317240
N7	C21	1.450943
N7	C17	1.350625
N7	N9	1.320242
N8	C22	1.369022
N8	H31	1.026046
N9	C19	1.315613
N10	C20	1.320573
N10	N12	1.307417
N11	C20	1.345690
N11	N14	1.288098
N12	C24	1.440611
N12	N14	1.303892
N13	C22	1.384689
N13	C23	1.377025
N13	H45	1.008832
N15	C25	1.324654
N15	C23	1.321933
N16	C26	1.328711
N16	C23	1.320976
C17	C18	1.385300
C18	C20	1.444337
C18	C19	1.400609
C19	H30	1.078109
C21	H34	1.086425
C21	H32	1.085115
C21	H33	1.084482
C24	H35	1.087261
C24	H37	1.087082
C24	H36	1.084953
C25	C27	1.389372
C26	C27	1.386614
C27	H38	1.078971
C28	H41	1.090412
C28	H39	1.090373
C28	H40	1.086782
C29	H42	1.090925
C29	H43	1.089221
C29	H44	1.086512

Total SCF energy

	Value	Units
Total Energy	-1826.96511265	Eh
Nuclear Repulsion	3206.24361099	Eh
Electronic Energy	-5033.20872364	Eh
One Electron Energy	-8877.22332883	Eh
Two Electron Energy	3844.01460519	Eh
Potential Energy	-3647.58936966	Eh
Kinetic Energy	1820.62425701	Eh
Virial Ratio	2.00348279
Dispersion correction	-0.025459631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.79123	-8.09392	1.69732
y	-3.92434	2.58903	-1.33530
z	4.99825	-3.85338	1.14486
μ [Debye]			6.21293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96511265	Eh
Final Single Point Energy	-1826.99057228
Nuclear Repulsion	3206.24361099	Eh
Dispersion correction	-0.025459631	Eh

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