ethametsulfuron_CONF512_water

Title:	ethametsulfuron_CONF512_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428372
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
ethametsulfuron_CONF512_water
S	1.452448	0.590785	-0.586917
O	1.226503	1.963667	-0.178274
O	1.900197	0.294950	-1.934409
O	4.205330	1.634572	-0.954044
O	5.328447	-0.173723	-1.649712
O	-3.666554	2.082480	0.615619
O	0.601880	-2.223528	-0.999352
N	-0.011751	-0.142802	-0.321037
N	-1.581736	-1.836217	-0.573738
N	-3.843596	-1.765370	-0.344211
N	-2.565396	0.170500	0.052523
N	-4.902766	0.269922	0.280108
N	-6.111578	-1.628214	-0.072798
C	2.548124	-0.227175	0.550714
C	3.910058	-0.317718	0.257232
C	2.027931	-0.805804	1.696727
C	4.732435	-1.039332	1.110703
C	2.869801	-1.496750	2.556050
C	4.216133	-1.623270	2.257940
C	4.551125	0.364289	-0.902572
C	-0.264602	-1.446428	-0.661936
C	-2.708339	-1.108067	-0.274550
C	-4.926797	-1.032205	-0.046819
C	-3.706138	0.804262	0.307914
C	-2.401209	2.766185	0.647737
C	4.663000	2.404849	-2.069340
C	-2.672895	4.207912	0.990317
C	-6.324265	-3.006920	-0.441462
H	0.973432	-0.742388	1.926708
H	-0.819843	0.442565	-0.050882
H	5.787679	-1.125791	0.890061
H	2.462706	-1.946541	3.450507
H	4.870568	-2.173957	2.918968
H	-1.754429	2.306366	1.397261
H	-1.915873	2.687451	-0.326792
H	-6.913621	-1.050969	0.119309
H	5.749357	2.478588	-2.077466
H	4.317282	1.978691	-3.010251
H	4.234985	3.393914	-1.941307
H	-1.725597	4.744502	1.029863
H	-3.297651	4.689652	0.238425
H	-3.153649	4.307725	1.963252
H	-5.714030	-3.680650	0.154750
H	-6.111569	-3.186902	-1.494682
H	-7.366798	-3.245558	-0.259830
H	-1.744595	-2.805843	-0.813031

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	1.778699
S1	N8	1.659133
S1	O3	1.450425
S1	O2	1.450119
O4	C26	1.430620
O4	C20	1.317514
O5	C20	1.204950
O6	C25	1.438604
O6	C24	1.315329
O7	C21	1.211827
N8	C21	1.370980
N8	H30	1.033756
N9	C21	1.376429
N9	C22	1.374391
N9	H46	1.011908
N10	C23	1.341379
N10	C22	1.313662
N11	C24	1.329726
N11	C22	1.327457
N12	C23	1.342756
N12	C24	1.310805
N13	C28	1.442906
N13	C23	1.326502
N13	H36	1.006673
C14	C15	1.396135
C14	C16	1.385192
C15	C20	1.490384
C15	C17	1.387603
C16	C18	1.387295
C16	H29	1.081148
C17	C19	1.386977
C17	H31	1.081526
C18	C19	1.384733
C18	H32	1.080783
C19	H33	1.080971
C25	C27	1.506569
C25	H34	1.091579
C25	H35	1.091539
C26	H38	1.089241
C26	H37	1.088887
C26	H39	1.085283
C27	H41	1.089833
C27	H42	1.089812
C27	H40	1.089434
C28	H44	1.089452
C28	H43	1.087091
C28	H45	1.084810

Solvation input


CPCM Dielectric	-0.06284640Eh
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	-1760.73113996	Eh
Nuclear Repulsion	2946.57182472	Eh
Electronic Energy	-4707.30296469	Eh
One Electron Energy	-8271.05033910	Eh
Two Electron Energy	3563.74737441	Eh
Potential Energy	-3515.10612031	Eh
Kinetic Energy	1754.37498034	Eh
Virial Ratio	2.00362303
Dispersion correction	-0.023456225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.36656	8.55384	-2.81272
y	6.82678	-7.32574	-0.49896
z	5.37595	-2.74637	2.62958
μ [Debye]			9.86893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.73113996	Eh
Final Single Point Energy	-1760.75459619
CPCM Dielectric	-0.0628464	Eh
Nuclear Repulsion	2946.57182472	Eh
Dispersion correction	-0.023456225	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License