azimsulfuron_CONF45_gas

Title:	azimsulfuron_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427325
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_CONF45_gas
S	-1.969261	0.532992	1.595672
O	-1.772685	-0.756733	2.212481
O	-2.552763	1.626016	2.329145
O	-1.069477	2.773703	-0.164855
O	5.363471	1.010733	-1.386801
O	3.100637	-1.484943	1.813685
N	-3.940768	1.062867	-0.259960
N	-0.453938	0.951657	1.053417
N	-4.469226	0.630310	-1.389264
N	-0.547477	-1.785135	-0.422636
N	-1.857367	-2.658106	-1.963327
N	-0.028097	-2.841290	-0.998311
N	1.073089	2.071598	-0.290472
N	-0.789406	-3.372153	-1.915307
N	3.218761	1.550738	-0.834980
N	2.076346	0.274610	0.786255
C	-2.874292	0.317299	0.105227
C	-2.705954	-0.655739	-0.866093
C	-3.746156	-0.400627	-1.769893
C	-1.707655	-1.684364	-1.043839
C	-4.515305	2.240741	0.361991
C	-0.227420	1.988511	0.190881
C	2.162630	1.256507	-0.095907
C	1.270893	-3.368404	-0.667972
C	4.277974	0.772498	-0.675149
C	3.146999	-0.494806	0.940127
C	4.309563	-0.299256	0.213460
C	5.352574	2.101496	-2.295678
C	1.946979	-1.615505	2.637864
H	-3.973614	-0.935071	-2.677855
H	0.304997	0.279763	1.207544
H	-3.764728	3.018181	0.465852
H	-4.931038	2.006787	1.337800
H	-5.305776	2.574628	-0.301088
H	1.303350	-3.655274	0.380107
H	2.039653	-2.624721	-0.865178
H	1.440686	-4.241662	-1.289258
H	5.184041	-0.918617	0.340618
H	5.190747	3.050965	-1.785023
H	4.585065	1.982380	-3.060663
H	6.333713	2.102915	-2.762465
H	2.148986	-2.460257	3.290733
H	1.044047	-1.814541	2.058933
H	1.783967	-0.724944	3.246107
H	1.213687	2.814076	-0.959199

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	1.756995
S1	N8	1.662987
S1	O2	1.443082
S1	O3	1.439847
O4	C22	1.205045
O5	C28	1.419838
O5	C25	1.319662
O6	C29	1.423813
O6	C26	1.321221
N7	C21	1.450622
N7	C17	1.351519
N7	N9	1.319735
N8	C22	1.367606
N8	H31	1.025270
N9	C19	1.315500
N10	C20	1.319872
N10	N12	1.310199
N11	C20	1.347607
N11	N14	1.285578
N12	C24	1.440260
N12	N14	1.304718
N13	C22	1.389218
N13	C23	1.374528
N13	H45	1.009077
N15	C25	1.324060
N15	C23	1.322200
N16	C26	1.327394
N16	C23	1.322791
C17	C18	1.385137
C18	C20	1.444391
C18	C19	1.401412
C19	H30	1.077851
C21	H33	1.086173
C21	H32	1.085618
C21	H34	1.084435
C24	H36	1.087633
C24	H35	1.087114
C24	H37	1.085083
C25	C27	1.392581
C26	C27	1.384861
C27	H38	1.079115
C28	H40	1.090165
C28	H39	1.090160
C28	H41	1.086520
C29	H43	1.090900
C29	H44	1.090702
C29	H42	1.086578

Total SCF energy

	Value	Units
Total Energy	-1826.96246871	Eh
Nuclear Repulsion	3243.15748431	Eh
Electronic Energy	-5070.11995302	Eh
One Electron Energy	-8949.80451781	Eh
Two Electron Energy	3879.68456479	Eh
Potential Energy	-3647.58676907	Eh
Kinetic Energy	1820.62430036	Eh
Virial Ratio	2.00348132
Dispersion correction	-0.027531723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.73223	-10.99573	2.73650
y	-0.01007	-0.03629	-0.04636
z	-1.42890	1.19282	-0.23608
μ [Debye]			6.98246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96246871	Eh
Final Single Point Energy	-1826.99000044
Nuclear Repulsion	3243.15748431	Eh
Dispersion correction	-0.027531723	Eh

Report data

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