azimsulfuron_CONF3_gas

Title:	azimsulfuron_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427341
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_CONF3_gas
S	-2.025063	0.827995	-1.314213
O	-2.675396	2.042647	-1.732912
O	-1.885182	-0.290781	-2.213112
O	-1.033484	2.689088	0.770466
O	5.549232	1.121130	1.128995
O	3.108003	-1.004799	-2.199391
N	-3.832244	0.888112	0.778713
N	-0.472941	1.156853	-0.816474
N	-4.282679	0.186250	1.802237
N	-1.697738	-3.163758	1.152020
N	-0.433863	-1.804697	-0.029115
N	-0.577168	-3.716370	0.766798
N	1.127075	2.066080	0.604149
N	0.187710	-2.928946	0.063256
N	3.334814	1.600125	0.863888
N	2.097570	0.512323	-0.825866
C	-2.811420	0.259671	0.156616
C	-2.591721	-0.927340	0.836158
C	-3.553151	-0.907446	1.854359
C	-1.593814	-1.952421	0.636776
C	-4.438211	2.177956	0.506787
C	-0.200277	2.018033	0.212240
C	2.228104	1.353647	0.184006
C	-0.218101	-5.074401	1.086677
C	4.410144	0.924813	0.486882
C	3.184391	-0.157939	-1.193192
C	4.405519	0.008998	-0.558096
C	5.567636	2.044125	2.205371
C	1.861746	-1.166861	-2.867771
H	-3.722845	-1.649412	2.617949
H	0.266908	0.512778	-1.117399
H	-3.686206	2.960168	0.524926
H	-5.164730	2.341377	1.295050
H	-4.938387	2.179682	-0.457326
H	-0.958122	-5.758932	0.679497
H	-0.166099	-5.199760	2.165480
H	0.752433	-5.276313	0.645667
H	5.289841	-0.532934	-0.855573
H	6.589060	2.041117	2.576699
H	4.889283	1.746774	3.005726
H	5.301670	3.050791	1.881706
H	1.087235	-1.541704	-2.200006
H	2.045347	-1.896293	-3.651768
H	1.523315	-0.233788	-3.320367
H	1.300892	2.693332	1.374920

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	1.762012
S1	N8	1.662821
S1	O3	1.441959
S1	O2	1.440007
O4	C22	1.206717
O5	C28	1.418042
O5	C25	1.322260
O6	C29	1.423430
O6	C26	1.317362
N7	C21	1.450806
N7	C17	1.350564
N7	N9	1.320266
N8	C22	1.369025
N8	H31	1.026043
N9	C19	1.315712
N10	C20	1.320460
N10	N12	1.307461
N11	C20	1.345630
N11	N14	1.287952
N12	C24	1.440660
N12	N14	1.303858
N13	C22	1.384834
N13	C23	1.377079
N13	H45	1.008834
N15	C25	1.324581
N15	C23	1.322043
N16	C26	1.328668
N16	C23	1.320873
C17	C18	1.385294
C18	C20	1.444425
C18	C19	1.400527
C19	H30	1.078137
C21	H34	1.086137
C21	H32	1.085217
C21	H33	1.084387
C24	H36	1.087306
C24	H35	1.087203
C24	H37	1.084986
C25	C27	1.389503
C26	C27	1.386495
C27	H38	1.078985
C28	H40	1.090481
C28	H41	1.090355
C28	H39	1.086830
C29	H44	1.090873
C29	H42	1.089167
C29	H43	1.086477

Total SCF energy

	Value	Units
Total Energy	-1826.96510963	Eh
Nuclear Repulsion	3207.57383023	Eh
Electronic Energy	-5034.53893986	Eh
One Electron Energy	-8879.88138802	Eh
Two Electron Energy	3845.34244816	Eh
Potential Energy	-3647.58845424	Eh
Kinetic Energy	1820.62334461	Eh
Virial Ratio	2.00348329
Dispersion correction	-0.025499636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.63371	-7.98420	1.64952
y	-4.44995	3.01399	-1.43596
z	4.88756	-3.78990	1.09766
μ [Debye]			6.21974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96510963	Eh
Final Single Point Energy	-1826.99060927
Nuclear Repulsion	3207.57383023	Eh
Dispersion correction	-0.025499636	Eh

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