azimsulfuron_CONF36_gas

Title:	azimsulfuron_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427334
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_CONF36_gas
S	-1.934372	1.432409	0.651900
O	-1.669706	1.135668	2.037851
O	-2.606053	2.646008	0.265855
O	-1.202957	1.536798	-2.218959
O	5.422880	0.126290	-2.122461
O	3.351876	0.534142	2.012679
N	-3.895202	0.176781	-0.841101
N	-0.444337	1.348594	-0.081633
N	-4.392643	-1.008647	-1.141717
N	-1.637810	-3.221164	1.270294
N	-0.339801	-1.445730	1.208279
N	-0.470549	-3.424384	1.823043
N	0.994279	1.149943	-1.897100
N	0.315428	-2.384221	1.799090
N	3.204264	0.643665	-2.010336
N	2.154065	0.843786	0.094075
C	-2.806827	0.071603	-0.048559
C	-2.590894	-1.279498	0.167254
C	-3.626121	-1.896804	-0.546123
C	-1.541183	-1.960875	0.888105
C	-4.530721	1.353832	-1.403022
C	-0.295401	1.365302	-1.442263
C	2.163359	0.867563	-1.226686
C	-0.085443	-4.682874	2.408950
C	4.344017	0.364101	-1.396139
C	3.304905	0.563253	0.696532
C	4.467812	0.305833	-0.013507
C	5.310787	0.176148	-3.535219
C	2.166764	0.814440	2.749689
H	-3.822410	-2.952282	-0.644968
H	0.348700	1.038159	0.490291
H	-3.812057	1.938849	-1.967667
H	-4.968343	1.971440	-0.623997
H	-5.311633	0.988650	-2.061027
H	0.923227	-4.577633	2.794490
H	-0.112090	-5.466165	1.655271
H	-0.765044	-4.938355	3.218191
H	5.403202	0.079064	0.474158
H	6.302871	-0.051614	-3.916036
H	5.005744	1.163280	-3.883669
H	4.599560	-0.559594	-3.911914
H	2.449961	0.736794	3.795677
H	1.375139	0.097731	2.535411
H	1.799427	1.822579	2.552873
H	1.076872	1.152308	-2.902528

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	1.761708
S1	N8	1.662919
S1	O2	1.441861
S1	O3	1.439795
O4	C22	1.206783
O5	C28	1.418075
O5	C25	1.322136
O6	C29	1.423461
O6	C26	1.317307
N7	C21	1.450892
N7	C17	1.350461
N7	N9	1.320249
N8	C22	1.368859
N8	H31	1.025853
N9	C19	1.315717
N10	C20	1.320505
N10	N12	1.307413
N11	C20	1.345810
N11	N14	1.288079
N12	C24	1.440622
N12	N14	1.303945
N13	C22	1.384388
N13	C23	1.376932
N13	H45	1.008817
N15	C25	1.324549
N15	C23	1.322014
N16	C26	1.328942
N16	C23	1.321008
C17	C18	1.385163
C18	C20	1.444228
C18	C19	1.400596
C19	H30	1.078116
C21	H33	1.086201
C21	H32	1.085148
C21	H34	1.084505
C24	H36	1.087330
C24	H37	1.087198
C24	H35	1.084957
C25	C27	1.389385
C26	C27	1.386641
C27	H38	1.078979
C28	H41	1.090440
C28	H40	1.090366
C28	H39	1.086797
C29	H44	1.090879
C29	H43	1.089154
C29	H42	1.086425

Total SCF energy

	Value	Units
Total Energy	-1826.96524829	Eh
Nuclear Repulsion	3203.47160500	Eh
Electronic Energy	-5030.43685329	Eh
One Electron Energy	-8871.67994721	Eh
Two Electron Energy	3841.24309393	Eh
Potential Energy	-3647.58902636	Eh
Kinetic Energy	1820.62377807	Eh
Virial Ratio	2.00348313
Dispersion correction	-0.025396786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.44247	-7.81801	1.62447
y	-6.51729	4.71215	-1.80514
z	-1.86535	1.77430	-0.09105
μ [Debye]			6.17700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.96524829	Eh
Final Single Point Energy	-1826.99064508
Nuclear Repulsion	3203.471605	Eh
Dispersion correction	-0.025396786	Eh

Report data

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