cinosulfuron_CONF449_octanol

Title:	cinosulfuron_CONF449_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426760
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF449_octanol
S	-2.048920	-0.962306	1.018929
O	-0.842963	1.607313	0.460651
O	-1.592462	-0.509817	2.317475
O	-2.933130	-2.106871	0.943951
O	-2.153042	3.488304	2.343249
O	-1.648892	-1.834477	-1.768395
O	5.099644	-1.766755	-2.368977
O	3.434034	-0.837778	1.695396
N	-0.636565	-1.306423	0.192355
N	0.602998	-1.775371	-1.723556
N	2.017600	-1.271939	0.047154
N	2.842606	-1.782001	-2.097536
N	4.338304	-1.305354	-0.339292
C	-2.776844	0.357388	0.107935
C	-2.089472	1.569482	-0.022360
C	-4.042264	0.177789	-0.436112
C	-2.707558	2.605816	-0.717895
C	-0.270144	2.822379	0.931296
C	-4.651084	1.221530	-1.106579
C	-3.975302	2.427646	-1.243779
C	-0.783056	3.180075	2.310270
C	-0.639229	-1.651393	-1.126921
C	1.859900	-1.599225	-1.222015
C	-2.456272	4.803910	1.950768
C	4.051215	-1.617573	-1.598511
C	3.286096	-1.145055	0.431820
C	4.904622	-2.094543	-3.744807
C	4.755969	-0.706896	2.219567
H	-4.551274	-0.769885	-0.332576
H	-2.204954	3.550747	-0.866961
H	0.259553	-1.110340	0.653160
H	-0.398843	3.634342	0.210815
H	0.800484	2.628093	0.997283
H	-5.638108	1.092517	-1.527701
H	-4.438094	3.246171	-1.779237
H	-0.631089	2.327546	2.975838
H	-0.171219	4.007449	2.695529
H	0.563999	-2.030360	-2.702203
H	-3.540433	4.913945	1.965245
H	-2.025307	5.542520	2.637105
H	-2.111291	5.049978	0.940098
H	5.901520	-2.170320	-4.170015
H	4.348327	-1.315704	-4.265585
H	4.389363	-3.047437	-3.860483
H	5.303170	0.097083	1.728551
H	5.315865	-1.636702	2.124955
H	4.629288	-0.467803	3.271699

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	1.761072
S1	N9	1.672240
S1	O3	1.448904
S1	O4	1.448267
O2	C18	1.423381
O2	C15	1.337354
O5	C24	1.405990
O5	C21	1.404619
O6	C22	1.210136
O7	C27	1.427721
O7	C25	1.309609
O8	C28	1.428075
O8	C26	1.308789
N9	C22	1.363635
N9	H31	1.026556
N10	C22	1.383644
N10	C23	1.364688
N10	H38	1.012072
N11	C26	1.331597
N11	C23	1.320142
N12	C23	1.328780
N12	C25	1.317876
N13	C25	1.328734
N13	C26	1.314325
C14	C15	1.399510
C14	C16	1.389075
C15	C17	1.392763
C16	C19	1.381877
C16	H29	1.080693
C17	C20	1.384006
C17	H30	1.080614
C18	C21	1.514132
C18	H32	1.093133
C18	H33	1.090113
C19	C20	1.389324
C19	H34	1.080835
C20	H35	1.082070
C21	H37	1.098780
C21	H36	1.092191
C24	H40	1.096510
C24	H41	1.095908
C24	H39	1.089827
C27	H43	1.089616
C27	H44	1.089440
C27	H42	1.086439
C28	H46	1.089483
C28	H45	1.089453
C28	H47	1.086368

Solvation input


CPCM Dielectric	-0.05141717Eh
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	-1781.75117294	Eh
Nuclear Repulsion	3022.85196444	Eh
Electronic Energy	-4804.60313738	Eh
One Electron Energy	-8453.91813010	Eh
Two Electron Energy	3649.31499272	Eh
Potential Energy	-3557.06061760	Eh
Kinetic Energy	1775.30944465	Eh
Virial Ratio	2.00362851
Dispersion correction	-0.024339390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.89472	-2.66302	3.23170
y	22.84127	-19.82223	3.01904
z	0.77755	-2.71126	-1.93371
μ [Debye]			12.26868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75117294	Eh
Final Single Point Energy	-1781.77551233
CPCM Dielectric	-0.05141717	Eh
Nuclear Repulsion	3022.85196444	Eh
Dispersion correction	-0.024339390	Eh

Report data

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