cinosulfuron_CONF167_gas

Title:	cinosulfuron_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426888
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_CONF167_gas
S	-1.980230	-0.072666	-1.877556
O	-0.961969	1.384019	0.440569
O	-2.824120	-0.946792	-2.651462
O	-1.321119	1.057300	-2.490791
O	0.676681	4.081774	0.279476
O	-1.964584	-2.599311	-0.245080
O	4.445514	-2.787249	1.920182
O	3.260418	0.762606	-0.563942
N	-0.714885	-0.954892	-1.214828
N	0.239488	-2.525574	0.220825
N	1.762973	-0.834441	-0.221107
N	2.331536	-2.705395	1.092987
N	3.925153	-1.011127	0.694820
C	-2.902613	0.469052	-0.465662
C	-2.286807	1.228530	0.539153
C	-4.255525	0.181518	-0.416855
C	-3.076563	1.721523	1.574052
C	-0.234438	2.103569	1.419528
C	-5.031094	0.669829	0.621982
C	-4.435360	1.442230	1.603631
C	-0.246625	3.613734	1.211225
C	-0.912929	-2.045286	-0.418587
C	1.483042	-1.990094	0.355164
C	0.415164	3.730102	-1.059397
C	3.528452	-2.166209	1.218452
C	3.000230	-0.394752	-0.007438
C	4.112566	-4.030669	2.520897
C	4.559220	1.317810	-0.395993
H	-4.695925	-0.428458	-1.192693
H	-2.651970	2.326498	2.362677
H	0.191923	-0.481248	-1.169412
H	0.790197	1.737088	1.341774
H	-0.592303	1.854405	2.424436
H	-6.087981	0.448086	0.660549
H	-5.030749	1.836984	2.416351
H	-1.268999	3.946334	0.971471
H	0.023017	4.079693	2.163449
H	0.087841	-3.382049	0.732803
H	1.044795	4.362650	-1.684167
H	0.649990	2.686288	-1.281078
H	-0.630720	3.902304	-1.337192
H	5.013874	-4.358276	3.031355
H	3.822949	-4.772784	1.777064
H	3.302162	-3.924549	3.242216
H	4.787961	1.490721	0.655157
H	4.540262	2.264388	-0.928065
H	5.327568	0.670930	-0.818474

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	1.771354
S1	N9	1.678877
S1	O4	1.444752
S1	O3	1.440547
O2	C18	1.416127
O2	C15	1.337569
O5	C24	1.408774
O5	C21	1.392735
O6	C22	1.201260
O7	C27	1.420495
O7	C25	1.311152
O8	C28	1.422443
O8	C26	1.310295
N9	C22	1.364617
N9	H31	1.024062
N10	C22	1.402708
N10	C23	1.360593
N10	H38	1.009291
N11	C26	1.330333
N11	C23	1.321357
N12	C23	1.332659
N12	C25	1.318738
N13	C25	1.328825
N13	C26	1.314750
C14	C15	1.402026
C14	C16	1.383990
C15	C17	1.392039
C16	C19	1.385329
C16	H29	1.080716
C17	C20	1.387519
C17	H30	1.080835
C18	C21	1.524512
C18	H33	1.095441
C18	H32	1.090977
C19	C20	1.383885
C19	H34	1.080587
C20	H35	1.082050
C21	H36	1.101523
C21	H37	1.093872
C24	H41	1.095763
C24	H40	1.092627
C24	H39	1.089445
C27	H44	1.090100
C27	H43	1.089908
C27	H42	1.086393
C28	H47	1.089634
C28	H45	1.089558
C28	H46	1.086034

Total SCF energy

	Value	Units
Total Energy	-1781.71779757	Eh
Nuclear Repulsion	3079.17822621	Eh
Electronic Energy	-4860.89602377	Eh
One Electron Energy	-8564.64737618	Eh
Two Electron Energy	3703.75135241	Eh
Potential Energy	-3557.06956773	Eh
Kinetic Energy	1775.35177017	Eh
Virial Ratio	2.00358578
Dispersion correction	-0.026249686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.36586	-6.94935	1.41650
y	13.99736	-13.94281	0.05455
z	12.20241	-9.72398	2.47842
μ [Debye]			7.25728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71779757	Eh
Final Single Point Energy	-1781.74404725
Nuclear Repulsion	3079.17822621	Eh
Dispersion correction	-0.026249686	Eh

Report data

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