cinosulfuron_CONF256_gas

Title:	cinosulfuron_CONF256_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426872
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF256_gas
S	-2.310319	-1.576804	-0.130192
O	-1.438797	1.088344	0.886306
O	-1.982150	-1.935159	1.232479
O	-3.002712	-2.503799	-0.990500
O	0.903847	1.265807	2.602311
O	-1.484394	-0.282514	-2.762269
O	2.868001	-1.585335	1.585685
O	5.070055	0.699091	-1.599304
N	-0.819101	-1.203691	-0.784877
N	0.704454	-0.180177	-2.208281
N	2.918291	0.264390	-1.921100
N	1.738658	-0.925465	-0.268340
N	4.014890	-0.452232	0.048761
C	-3.209729	-0.052717	-0.149865
C	-2.705117	1.111321	0.445081
C	-4.483661	-0.078732	-0.692858
C	-3.532192	2.229803	0.510308
C	-0.880183	2.289905	1.374756
C	-5.293999	1.042200	-0.629801
C	-4.813565	2.185721	-0.018462
C	0.608548	2.147818	1.562724
C	-0.625772	-0.553941	-1.966935
C	1.822779	-0.289498	-1.435803
C	2.221694	1.393681	3.064675
C	2.860961	-0.978015	0.427689
C	3.976785	0.147076	-1.129505
C	1.644377	-2.135969	2.075813
C	6.255734	0.618660	-0.820567
H	-4.837457	-0.981951	-1.168814
H	-3.195881	3.144650	0.976191
H	-0.018695	-1.290650	-0.152159
H	-1.348901	2.574749	2.323360
H	-1.041432	3.104222	0.658711
H	-6.287606	1.017593	-1.053811
H	-5.436588	3.067776	0.048647
H	1.080777	1.837565	0.618790
H	0.986041	3.158840	1.781814
H	0.841349	0.301549	-3.085100
H	2.966549	1.238567	2.275238
H	2.402135	2.382771	3.505152
H	2.381088	0.640669	3.834155
H	1.260717	-2.913129	1.414610
H	0.884422	-1.366902	2.210396
H	1.891450	-2.575355	3.037770
H	7.018688	1.131850	-1.399143
H	6.556631	-0.414778	-0.650396
H	6.136954	1.108045	0.146052

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	C14	1.769793
S1	N9	1.670795
S1	O3	1.446715
S1	O4	1.441824
O2	C18	1.412226
O2	C15	1.341184
O5	C24	1.402445
O5	C21	1.394950
O6	C22	1.201441
O7	C27	1.428523
O7	C25	1.307609
O8	C28	1.420822
O8	C26	1.311743
N9	C22	1.362649
N9	H31	1.023984
N10	C22	1.402658
N10	C23	1.363570
N10	H38	1.009758
N11	C26	1.326949
N11	C23	1.320020
N12	C23	1.332104
N12	C25	1.321659
N13	C25	1.323475
N13	C26	1.322472
C14	C15	1.401277
C14	C16	1.385071
C15	C17	1.392591
C16	C19	1.384598
C16	H29	1.080514
C17	C20	1.386888
C17	H30	1.080323
C18	C21	1.507263
C18	H33	1.096282
C18	H32	1.095756
C19	C20	1.382820
C19	H34	1.080576
C20	H35	1.081981
C21	H37	1.101212
C21	H36	1.100122
C24	H40	1.097669
C24	H39	1.096394
C24	H41	1.088363
C27	H42	1.090120
C27	H43	1.089545
C27	H44	1.086032
C28	H47	1.089935
C28	H46	1.089721
C28	H45	1.086376

Total SCF energy

	Value	Units
Total Energy	-1781.71972231	Eh
Nuclear Repulsion	3126.73252096	Eh
Electronic Energy	-4908.45224327	Eh
One Electron Energy	-8659.40334553	Eh
Two Electron Energy	3750.95110226	Eh
Potential Energy	-3557.07561450	Eh
Kinetic Energy	1775.35589219	Eh
Virial Ratio	2.00358454
Dispersion correction	-0.028363395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.64762	-10.08568	1.56195
y	14.78765	-12.61342	2.17424
z	14.96791	-13.92959	1.03832
μ [Debye]			7.29859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71972231	Eh
Final Single Point Energy	-1781.74808571
Nuclear Repulsion	3126.73252096	Eh
Dispersion correction	-0.028363395	Eh

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