nicosulfuron_CONF168_water

Title:	nicosulfuron_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428708
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_CONF168_water
S	-1.099206	0.041977	2.853522
O	0.086394	0.504579	3.581629
O	-0.828205	-1.547071	2.378704
O	-0.000072	-0.971407	-1.390272
O	-3.153953	0.579633	0.870732
O	0.468483	2.672945	-4.448593
O	2.779605	2.002697	-0.474913
N	-1.524207	-2.389349	-0.508191
N	-0.955240	0.812534	1.375620
N	1.313787	-2.153596	2.870469
N	-1.800353	1.565019	-0.648923
N	-0.678311	2.134561	-2.545126
N	0.500316	1.858507	-0.521209
C	0.416385	-1.919513	1.938725
C	0.646004	-2.068804	0.571519
C	-0.339880	-1.762486	-0.514664
C	1.930530	-2.445022	0.193644
C	2.885949	-2.693344	1.162390
C	2.525453	-2.539659	2.489631
C	-1.881753	-3.493299	0.357208
C	-2.553746	-2.011747	-1.455642
C	-2.040043	0.950436	0.554937
C	-0.596039	1.856583	-1.257956
C	0.470025	2.387498	-3.156504
C	1.645606	2.067075	-1.156328
C	1.699750	2.354916	-2.508737
C	-0.768229	2.665740	-5.158196
C	2.738630	1.594672	0.889936
H	2.173114	-2.558550	-0.854437
H	-0.044197	1.155047	1.030006
H	3.237911	-2.736691	3.280576
H	-1.018419	-3.902585	0.873580
H	-2.633926	-3.203196	1.091373
H	-2.298647	-4.296082	-0.252286
H	-3.486175	-1.816814	-0.924690
H	-2.732507	-2.815515	-2.172353
H	-2.274049	-1.118166	-2.005438
H	-2.606876	1.606051	-1.257747
H	2.630886	2.534594	-3.025447
H	-1.459527	3.414938	-4.774031
H	-1.244270	1.686206	-5.127491
H	-0.516237	2.907346	-6.186891
H	2.346291	0.580453	0.992450
H	2.157433	2.280931	1.505565
H	3.769435	1.602906	1.232246
H	3.886515	-3.002688	0.897783

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	1.680466
S1	N9	1.672925
S1	O2	1.466215
O3	C14	1.371604
O4	C16	1.227992
O5	C22	1.215737
O6	C27	1.425849
O6	C24	1.323245
O7	C28	1.425123
O7	C25	1.324547
N8	C21	1.449206
N8	C20	1.447570
N8	C16	1.340011
N9	C22	1.367236
N9	H30	1.032842
N10	C19	1.327485
N10	C14	1.314638
N11	C23	1.380689
N11	C22	1.372750
N11	H38	1.011350
N12	C24	1.325306
N12	C23	1.319412
N13	C25	1.326109
N13	C23	1.320907
C14	C15	1.394369
C15	C16	1.498530
C15	C17	1.390804
C17	C18	1.383097
C17	H29	1.081762
C18	C19	1.383888
C18	H46	1.080205
C19	H31	1.082595
C20	H34	1.090754
C20	H33	1.090377
C20	H32	1.086048
C21	H36	1.091638
C21	H35	1.090565
C21	H37	1.085814
C24	C26	1.390283
C25	C26	1.383761
C26	H39	1.079948
C27	H41	1.089516
C27	H40	1.089391
C27	H42	1.086318
C28	H43	1.092282
C28	H44	1.089835
C28	H45	1.086187

Solvation input


CPCM Dielectric	-0.04680476Eh
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	-1760.67802736	Eh
Nuclear Repulsion	3147.11414808	Eh
Electronic Energy	-4907.79217544	Eh
One Electron Energy	-8672.89566286	Eh
Two Electron Energy	3765.10348742	Eh
Potential Energy	-3515.09522324	Eh
Kinetic Energy	1754.41719588	Eh
Virial Ratio	2.00356861
Dispersion correction	-0.031472992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24365	0.47601	0.71966
y	-7.57719	6.31019	-1.26700
z	-14.76615	12.36422	-2.40193
μ [Debye]			7.14081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.67802736	Eh
Final Single Point Energy	-1760.70950035
CPCM Dielectric	-0.04680476	Eh
Nuclear Repulsion	3147.11414808	Eh
Dispersion correction	-0.031472992	Eh

Report data

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