cinosulfuron_CONF308_gas

Title:	cinosulfuron_CONF308_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426859
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_CONF308_gas
S	-2.285206	-1.581404	-0.061022
O	-1.543812	1.044458	1.017543
O	-1.993641	-1.830849	1.333669
O	-2.950174	-2.576313	-0.864526
O	0.989910	2.863614	2.823885
O	-1.426818	-0.612563	-2.795516
O	3.010530	-1.528937	1.597233
O	5.198994	0.148253	-1.950418
N	-0.776343	-1.246157	-0.706031
N	0.765912	-0.485372	-2.273003
N	3.009804	-0.166918	-2.124634
N	1.827105	-1.012804	-0.272015
N	4.150232	-0.698807	-0.123818
C	-3.165135	-0.058810	-0.250237
C	-2.706578	1.114950	0.360094
C	-4.336285	-0.066467	-0.988221
C	-3.461689	2.275205	0.225444
C	-1.009725	2.201293	1.623824
C	-5.085207	1.091899	-1.112244
C	-4.642878	2.252413	-0.501674
C	0.316094	1.784362	2.248298
C	-0.567980	-0.785624	-1.972970
C	1.903116	-0.560281	-1.524337
C	0.522968	3.239511	4.091178
C	2.983044	-1.070804	0.369866
C	4.096051	-0.253749	-1.367843
C	1.802610	-2.009936	2.175928
C	6.412438	0.092469	-1.212132
H	-4.654310	-0.980391	-1.468841
H	-3.140145	3.202331	0.678725
H	0.021620	-1.297785	-0.069316
H	-1.700387	2.590224	2.381305
H	-0.837780	2.991703	0.884276
H	-6.000128	1.085982	-1.687142
H	-5.217380	3.164635	-0.593796
H	0.137117	0.979416	2.976135
H	0.962853	1.380791	1.465335
H	0.903374	-0.139834	-3.211985
H	-0.478040	3.686378	4.070588
H	0.498015	2.392495	4.787881
H	1.211733	3.984814	4.486063
H	1.048146	-1.227451	2.260483
H	2.072881	-2.355890	3.169237
H	1.384063	-2.840017	1.606169
H	7.178305	0.469611	-1.883931
H	6.654669	-0.927125	-0.913459
H	6.368351	0.714614	-0.318512

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	1.768720
S1	N9	1.674842
S1	O3	1.446512
S1	O4	1.441404
O2	C18	1.411061
O2	C15	1.337622
O5	C24	1.401915
O5	C21	1.396465
O6	C22	1.201722
O7	C27	1.423137
O7	C25	1.310371
O8	C28	1.421487
O8	C26	1.310528
N9	C22	1.364053
N9	H31	1.022163
N10	C22	1.399800
N10	C23	1.363578
N10	H38	1.009940
N11	C26	1.326727
N11	C23	1.319033
N12	C23	1.333741
N12	C25	1.323469
N13	C26	1.322350
N13	C25	1.320770
C14	C15	1.400175
C14	C16	1.384295
C15	C17	1.390868
C16	C19	1.384947
C16	H29	1.080459
C17	C20	1.387237
C17	H30	1.080933
C18	C21	1.523678
C18	H32	1.096384
C18	H33	1.096013
C19	C20	1.383923
C19	H34	1.080566
C20	H35	1.081983
C21	H36	1.099872
C21	H37	1.092794
C24	H40	1.097020
C24	H39	1.096417
C24	H41	1.088948
C27	H44	1.090340
C27	H42	1.090251
C27	H43	1.085999
C28	H47	1.089754
C28	H46	1.089703
C28	H45	1.086325

Total SCF energy

	Value	Units
Total Energy	-1781.71822696	Eh
Nuclear Repulsion	3049.59768242	Eh
Electronic Energy	-4831.31590938	Eh
One Electron Energy	-8504.94434956	Eh
Two Electron Energy	3673.62844019	Eh
Potential Energy	-3557.07317814	Eh
Kinetic Energy	1775.35495118	Eh
Virial Ratio	2.00358423
Dispersion correction	-0.025439064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.31805	-5.34964	0.96840
y	16.38719	-14.65890	1.72829
z	18.13446	-16.92756	1.20691
μ [Debye]			5.89644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.71822696	Eh
Final Single Point Energy	-1781.74366602
Nuclear Repulsion	3049.59768242	Eh
Dispersion correction	-0.025439064	Eh

Report data

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