nicosulfuron_CONF80_water

Title:	nicosulfuron_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428699
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
nicosulfuron_CONF80_water
S	-2.017839	-1.400734	-1.964665
O	-2.741346	-0.371609	-2.712283
O	-2.364375	-1.223683	-0.319686
O	0.768458	-2.007851	1.818057
O	0.403286	-2.828348	-1.250771
O	0.438339	3.427417	-1.577697
O	3.889023	2.305043	1.316029
N	-1.337672	-2.788027	2.058967
N	-0.430770	-0.846604	-1.964453
N	-2.218957	1.032203	0.052259
N	1.666534	-0.973674	-0.953331
N	1.043901	1.238235	-1.305240
N	2.792394	0.659856	0.168756
C	-1.840453	-0.179479	0.392177
C	-0.940851	-0.461913	1.420736
C	-0.445559	-1.829945	1.777924
C	-0.378158	0.630176	2.071817
C	-0.759431	1.913053	1.718989
C	-1.689840	2.061269	0.705494
C	-2.746458	-2.569747	2.309576
C	-0.889559	-4.149259	2.267345
C	0.536557	-1.628208	-1.377784
C	1.827171	0.373437	-0.683010
C	1.211408	2.521584	-1.002617
C	2.952090	1.944498	0.454779
C	2.174333	2.950231	-0.106145
C	-0.497011	3.017129	-2.573265
C	4.672878	1.295343	1.948250
H	0.349460	0.472277	2.856508
H	-0.255424	0.169192	-1.999129
H	-2.028400	3.045821	0.407838
H	-3.367726	-3.014441	1.532567
H	-3.011772	-3.034417	3.260256
H	-2.985715	-1.514062	2.395211
H	0.092653	-4.307386	1.835363
H	-1.588647	-4.831976	1.786179
H	-0.848277	-4.397447	3.329013
H	2.301407	-1.572384	-0.441029
H	2.310583	3.992747	0.140498
H	-0.001032	2.537443	-3.416923
H	-0.977529	3.928718	-2.916880
H	-1.260969	2.350680	-2.171562
H	4.054437	0.608993	2.525658
H	5.342510	1.824120	2.620516
H	5.262171	0.730205	1.227016
H	-0.344835	2.778131	2.215140

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	O3	1.690382
S1	N9	1.681026
S1	O2	1.463384
O3	C14	1.368066
O4	C16	1.227639
O5	C22	1.214179
O6	C27	1.426314
O6	C24	1.322455
O7	C28	1.426053
O7	C25	1.322720
N8	C21	1.448164
N8	C20	1.447456
N8	C16	1.338944
N9	C22	1.375066
N9	H30	1.031402
N10	C19	1.328780
N10	C14	1.314147
N11	C23	1.383324
N11	C22	1.373107
N11	H38	1.011914
N12	C24	1.329144
N12	C23	1.322330
N13	C25	1.325751
N13	C23	1.318786
C14	C15	1.395345
C15	C16	1.498135
C15	C17	1.390391
C17	C18	1.384063
C17	H29	1.081712
C18	C19	1.383763
C18	H46	1.080007
C19	H31	1.082850
C20	H33	1.090918
C20	H32	1.089711
C20	H34	1.085840
C21	H37	1.091073
C21	H36	1.089196
C21	H35	1.084598
C24	C26	1.383700
C25	C26	1.389619
C26	H39	1.079924
C27	H42	1.090482
C27	H40	1.089887
C27	H41	1.086261
C28	H43	1.089470
C28	H45	1.089415
C28	H44	1.086257

Solvation input


CPCM Dielectric	-0.04752201Eh
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	-1760.67572621	Eh
Nuclear Repulsion	3197.63297613	Eh
Electronic Energy	-4958.30870234	Eh
One Electron Energy	-8773.51212390	Eh
Two Electron Energy	3815.20342156	Eh
Potential Energy	-3515.09549669	Eh
Kinetic Energy	1754.41977048	Eh
Virial Ratio	2.00356583
Dispersion correction	-0.033604724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.75457	-2.05221	0.70235
y	0.17847	1.48487	1.66334
z	14.52301	-12.21059	2.31242
μ [Debye]			7.45719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.67572621	Eh
Final Single Point Energy	-1760.70933093
CPCM Dielectric	-0.04752201	Eh
Nuclear Repulsion	3197.63297613	Eh
Dispersion correction	-0.033604724	Eh

Report data

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