cinosulfuron_CONF422_water

Title:	cinosulfuron_CONF422_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426715
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_CONF422_water
S	-2.213933	-1.534491	-0.096098
O	-1.710505	1.027526	1.203819
O	-1.984664	-1.867174	1.296983
O	-2.778819	-2.542783	-0.971542
O	0.414479	2.809803	3.527031
O	-1.360898	-0.530323	-2.746498
O	3.061706	-1.505350	1.614087
O	5.310265	-0.132682	-2.028838
N	-0.702109	-1.110334	-0.654269
N	0.837295	-0.409796	-2.252020
N	3.103899	-0.256312	-2.143695
N	1.889996	-0.969486	-0.259591
N	4.233251	-0.838494	-0.151307
C	-3.177224	-0.071895	-0.245341
C	-2.824736	1.080735	0.471812
C	-4.308015	-0.101992	-1.050042
C	-3.642937	2.202253	0.363825
C	-1.313909	2.176655	1.942222
C	-5.115030	1.017280	-1.144383
C	-4.775046	2.159938	-0.435028
C	-0.023717	1.798787	2.653652
C	-0.478674	-0.682616	-1.929456
C	1.981994	-0.552531	-1.518615
C	0.969137	3.935235	2.878122
C	3.045368	-1.095387	0.369671
C	4.195053	-0.421891	-1.403744
C	1.825429	-1.822799	2.256073
C	6.553676	-0.277809	-1.340601
H	-4.561397	-0.995885	-1.601256
H	-3.410022	3.112145	0.898534
H	0.097587	-1.181546	-0.014338
H	-2.081644	2.446790	2.673341
H	-1.165451	3.022928	1.265436
H	-5.997783	0.995968	-1.766989
H	-5.398032	3.041547	-0.502093
H	-0.198086	0.909614	3.263541
H	0.750051	1.558585	1.912481
H	0.970169	-0.088788	-3.202758
H	1.746883	3.648733	2.161817
H	0.221558	4.534301	2.349421
H	1.423387	4.564715	3.642201
H	1.178746	-0.948543	2.328796
H	2.090376	-2.147550	3.257455
H	1.305074	-2.631114	1.743702
H	7.316798	0.012664	-2.056359
H	6.720921	-1.308889	-1.033289
H	6.606654	0.376045	-0.471586

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	1.757666
S1	N9	1.666456
S1	O3	1.450489
S1	O4	1.449880
O2	C18	1.422331
O2	C15	1.334232
O5	C24	1.412560
O5	C21	1.406044
O6	C22	1.212052
O7	C27	1.428741
O7	C25	1.310308
O8	C28	1.428567
O8	C26	1.310756
N9	C22	1.363440
N9	H31	1.026692
N10	C22	1.382119
N10	C23	1.366965
N10	H38	1.012227
N11	C26	1.328744
N11	C23	1.318007
N12	C23	1.329457
N12	C25	1.321630
N13	C25	1.322300
N13	C26	1.320460
C14	C15	1.402538
C14	C16	1.388214
C15	C17	1.392450
C16	C19	1.383092
C16	H29	1.080317
C17	C20	1.386228
C17	H30	1.080771
C18	C21	1.521023
C18	H32	1.094041
C18	H33	1.093735
C19	C20	1.387242
C19	H34	1.080438
C20	H35	1.081593
C21	H37	1.098066
C21	H36	1.092244
C24	H39	1.095475
C24	H40	1.094203
C24	H41	1.089222
C27	H42	1.089867
C27	H44	1.089342
C27	H43	1.085553
C28	H46	1.088824
C28	H47	1.088815
C28	H45	1.085836

Solvation input


CPCM Dielectric	-0.05843913Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75118795	Eh
Nuclear Repulsion	3031.85128851	Eh
Electronic Energy	-4813.60247646	Eh
One Electron Energy	-8469.92001786	Eh
Two Electron Energy	3656.31754140	Eh
Potential Energy	-3557.02940050	Eh
Kinetic Energy	1775.27821254	Eh
Virial Ratio	2.00364618
Dispersion correction	-0.024734459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.36493	-5.65830	1.70662
y	18.25438	-15.20505	3.04933
z	14.44460	-13.65186	0.79274
μ [Debye]			9.10780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75118795	Eh
Final Single Point Energy	-1781.77592241
CPCM Dielectric	-0.05843913	Eh
Nuclear Repulsion	3031.85128851	Eh
Dispersion correction	-0.024734459	Eh

Report data

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