azimsulfuron_CONF50_octanol

Title:	azimsulfuron_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427283
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF50_octanol
S	-1.560297	1.590447	1.284519
O	-1.059857	1.061640	2.533512
O	-2.083142	2.934654	1.225728
O	-1.465867	2.038359	-1.616600
O	3.668012	-0.061951	1.319321
O	4.612569	-0.531352	-3.202258
N	-3.982674	0.844539	0.185498
N	-0.297455	1.423879	0.228336
N	-4.688336	-0.211520	-0.172476
N	-0.361195	-1.548454	1.085087
N	-1.873593	-3.145129	1.051280
N	0.145226	-2.731252	1.311085
N	0.638541	1.264992	-1.888880
N	-0.731299	-3.691273	1.295346
N	2.145422	0.599497	-0.249175
N	2.624379	0.374960	-2.546624
C	-2.768659	0.483575	0.655603
C	-2.695895	-0.899326	0.592748
C	-3.938192	-1.267951	0.062839
C	-1.638828	-1.828834	0.922361
C	-4.575080	2.159475	0.022706
C	-0.444786	1.614170	-1.120605
C	1.855117	0.722883	-1.532687
C	1.550406	-2.964534	1.548753
C	3.330022	0.076098	0.050005
C	3.798703	-0.154171	-2.234951
C	4.224825	-0.334855	-0.922929
C	2.803217	0.455110	2.327566
C	4.193098	-0.375431	-4.555603
H	-4.296087	-2.260733	-0.159282
H	0.571757	0.985354	0.563385
H	-3.968685	2.777683	-0.632165
H	-4.705901	2.651705	0.982166
H	-5.548066	2.005602	-0.431350
H	1.703547	-4.035731	1.628386
H	1.857502	-2.487543	2.475968
H	2.131074	-2.582001	0.713944
H	5.187088	-0.761621	-0.680445
H	2.680342	1.535031	2.234921
H	3.290009	0.233764	3.273586
H	1.822769	-0.023106	2.317727
H	4.015388	0.670354	-4.806440
H	3.293493	-0.953499	-4.767448
H	5.012289	-0.754368	-5.160999
H	0.493687	1.373120	-2.884399

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	C17	1.755232
S1	N8	1.654702
S1	O2	1.445704
S1	O3	1.443508
O4	C22	1.211839
O5	C28	1.425405
O5	C25	1.320779
O6	C29	1.425416
O6	C26	1.319214
N7	C21	1.451380
N7	C17	1.350972
N7	N9	1.319608
N8	C22	1.370240
N8	H31	1.029607
N9	C19	1.316866
N10	C20	1.318119
N10	N12	1.306349
N11	C20	1.343267
N11	N14	1.289448
N12	C24	1.444104
N12	N14	1.300071
N13	C23	1.378700
N13	C22	1.373233
N13	H45	1.011797
N15	C25	1.329185
N15	C23	1.321705
N16	C26	1.325201
N16	C23	1.319425
C17	C18	1.386240
C18	C20	1.445690
C18	C19	1.399996
C19	H30	1.078445
C21	H33	1.086263
C21	H32	1.085703
C21	H34	1.084687
C24	H36	1.086994
C24	H37	1.086468
C24	H35	1.085015
C25	C27	1.384253
C26	C27	1.391269
C27	H38	1.080221
C28	H41	1.090901
C28	H39	1.090830
C28	H40	1.086699
C29	H43	1.090106
C29	H42	1.090030
C29	H44	1.086817

Solvation input


CPCM Dielectric	-0.04001297Eh
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	-1826.98881068	Eh
Nuclear Repulsion	3242.06585146	Eh
Electronic Energy	-5069.05466214	Eh
One Electron Energy	-8947.87155269	Eh
Two Electron Energy	3878.81689055	Eh
Potential Energy	-3647.56944735	Eh
Kinetic Energy	1820.58063667	Eh
Virial Ratio	2.00351985
Dispersion correction	-0.027417563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.71827	-9.24431	3.47397
y	-1.99472	1.33952	-0.65520
z	-4.81728	3.63387	-1.18341
μ [Debye]			9.47589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.98881068	Eh
Final Single Point Energy	-1827.01622824
CPCM Dielectric	-0.04001297	Eh
Nuclear Repulsion	3242.06585146	Eh
Dispersion correction	-0.027417563	Eh

Report data

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