nicosulfuron_CONF111_octanol

Title:	nicosulfuron_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428746
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_CONF111_octanol
S	0.193267	-2.218576	0.254812
O	-0.520602	-2.669823	-0.940795
O	-0.938145	-1.315221	1.147421
O	-2.810609	0.769875	3.596027
O	2.355960	-0.830254	1.558659
O	0.421610	1.391489	-3.989467
O	4.133637	3.961321	-2.911251
N	-3.226928	0.678052	1.372630
N	1.008169	-0.850222	-0.256528
N	-1.562989	-3.332451	2.004219
N	2.732745	0.696821	-0.063122
N	1.544626	1.023801	-2.035234
N	3.432035	2.325740	-1.483579
C	-1.766348	-2.039136	1.932661
C	-2.774010	-1.360490	2.617346
C	-2.936617	0.126525	2.561483
C	-3.556516	-2.120189	3.471445
C	-3.352225	-3.490680	3.563237
C	-2.346112	-4.052672	2.801875
C	-3.562017	-0.062526	0.177170
C	-3.280082	2.116822	1.227291
C	2.045774	-0.360872	0.483119
C	2.551084	1.370462	-1.250996
C	1.409380	1.702221	-3.169995
C	3.284080	2.994729	-2.617591
C	2.268152	2.727104	-3.528718
C	-0.473978	0.345401	-3.628711
C	5.192507	4.247347	-2.001521
H	-4.337673	-1.645189	4.051006
H	0.765779	-0.388826	-1.142278
H	-2.153957	-5.117964	2.829726
H	-3.779246	-1.105173	0.390412
H	-4.460673	0.365880	-0.268934
H	-2.763630	-0.016144	-0.565900
H	-2.698513	2.419065	0.354738
H	-2.868645	2.611680	2.101072
H	-4.307827	2.457792	1.085225
H	3.503746	1.028348	0.501669
H	2.158277	3.277649	-4.451568
H	-1.026853	0.584308	-2.718528
H	0.038884	-0.610292	-3.510509
H	-1.179106	0.263575	-4.451566
H	4.815768	4.561606	-1.028086
H	5.750489	5.065273	-2.449880
H	5.854684	3.391315	-1.870589
H	-3.963091	-4.106050	4.207674

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	1.700851
S1	N9	1.672700
S1	O2	1.463799
O3	C14	1.351508
O4	C16	1.224769
O5	C22	1.213804
O6	C27	1.423560
O6	C24	1.320522
O7	C28	1.425000
O7	C25	1.319956
N8	C21	1.447069
N8	C20	1.445637
N8	C16	1.342324
N9	C22	1.364978
N9	H30	1.027712
N10	C19	1.329758
N10	C14	1.311159
N11	C23	1.377620
N11	C22	1.374417
N11	H38	1.011603
N12	C24	1.328995
N12	C23	1.322180
N13	C25	1.324923
N13	C23	1.320123
C14	C15	1.394538
C15	C16	1.496922
C15	C17	1.385259
C17	C18	1.388671
C17	H29	1.082461
C18	C19	1.381221
C18	H46	1.080341
C19	H31	1.082842
C20	H34	1.091662
C20	H33	1.090928
C20	H32	1.086174
C21	H37	1.092109
C21	H35	1.091294
C21	H36	1.085200
C24	C26	1.384398
C25	C26	1.390642
C26	H39	1.080196
C27	H40	1.091412
C27	H41	1.091031
C27	H42	1.086734
C28	H45	1.090143
C28	H43	1.090076
C28	H44	1.086910

Solvation input


CPCM Dielectric	-0.04497243Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.68663635	Eh
Nuclear Repulsion	2906.29769317	Eh
Electronic Energy	-4666.98432952	Eh
One Electron Energy	-8190.11511322	Eh
Two Electron Energy	3523.13078370	Eh
Potential Energy	-3515.13895025	Eh
Kinetic Energy	1754.45231389	Eh
Virial Ratio	2.00355343
Dispersion correction	-0.023116605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.14887	9.52060	-0.62827
y	12.47171	-11.21324	1.25846
z	-6.61336	4.39425	-2.21910
μ [Debye]			6.67814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68663635	Eh
Final Single Point Energy	-1760.70975296
CPCM Dielectric	-0.04497243	Eh
Nuclear Repulsion	2906.29769317	Eh
Dispersion correction	-0.023116605	Eh

Report data

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