pefurazoate_CONF1819_octanol

Title:	pefurazoate_CONF1819_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435473
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF1819_octanol
O	1.197398	-1.609476	-0.178699
O	-2.376294	2.412767	0.762734
O	0.214234	-2.604738	-1.929708
O	1.285106	0.591694	-2.120433
N	-0.229145	0.602167	-0.445996
N	1.295259	2.381242	-0.730870
N	1.409134	4.515868	-0.201220
C	-0.792161	-0.634955	-0.976301
C	-1.610722	-0.456182	-2.253413
C	-0.498990	0.877456	0.966978
C	0.271531	-1.720618	-1.114784
C	0.791844	1.128727	-1.151347
C	-2.739164	0.550681	-2.100000
C	-1.917035	1.228546	1.223728
C	2.299254	-2.530033	-0.129265
C	2.216078	-3.398370	1.106916
C	-2.919571	0.559836	1.843633
C	1.013349	-4.328084	1.127780
C	2.621334	2.740104	-0.835187
C	0.611950	3.504597	-0.356759
C	-4.076736	1.391397	1.750214
C	-3.684276	2.498450	1.080980
C	2.667701	4.049350	-0.484191
C	0.952505	-5.262431	2.295190
C	1.826005	-5.352363	3.291779
H	-1.484997	-1.003488	-0.211143
H	-0.968246	-0.176044	-3.088306
H	-2.034245	-1.429633	-2.504091
H	0.173379	1.653233	1.329661
H	-0.262389	-0.016782	1.548118
H	-3.337311	0.578960	-3.011534
H	-3.409306	0.287689	-1.278997
H	-2.372541	1.561705	-1.925695
H	3.198411	-1.913623	-0.098664
H	2.335405	-3.134720	-1.035911
H	2.225844	-2.766638	1.999550
H	3.139453	-3.983992	1.133681
H	-2.845217	-0.409768	2.309960
H	0.987925	-4.923508	0.208102
H	0.083275	-3.748743	1.116037
H	3.389467	2.041976	-1.120058
H	-0.460007	3.523760	-0.248192
H	-5.064604	1.188626	2.130416
H	-4.197946	3.395685	0.775274
H	3.537434	4.683609	-0.419219
H	0.091256	-5.924622	2.304036
H	1.682426	-6.066368	4.092912
H	2.709008	-4.728913	3.362318

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.321301
O1	C15	1.436647
O2	C22	1.348866
O2	C14	1.351227
O3	C11	1.203766
O4	C12	1.212782
N5	C10	1.464615
N5	C8	1.459000
N5	C12	1.348037
N6	C20	1.367039
N6	C19	1.377730
N6	C12	1.413868
N7	C23	1.371752
N7	C20	1.297060
C8	H26	1.096041
C8	C9	1.527422
C8	C11	1.526199
C9	H27	1.090091
C9	H28	1.090788
C9	C13	1.520095
C10	H29	1.088783
C10	C14	1.483252
C10	H30	1.092413
C13	H31	1.090630
C13	H32	1.091925
C13	H33	1.089479
C14	C17	1.355188
C15	H34	1.090587
C15	C16	1.512968
C15	H35	1.090395
C16	H37	1.093751
C16	C18	1.520316
C16	H36	1.093607
C17	H38	1.078481
C17	C21	1.428024
C18	H39	1.095894
C18	C24	1.496513
C18	H40	1.095815
C19	H41	1.076365
C19	C23	1.356272
C20	H42	1.077611
C21	C22	1.351838
C21	H43	1.077754
C22	H44	1.078120
C23	H45	1.078398
C24	C25	1.328262
C24	H46	1.086428
C25	H48	1.083217
C25	H47	1.082697

Solvation input


CPCM Dielectric	-0.03616166Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.02710559	Eh
Nuclear Repulsion	2299.32390540	Eh
Electronic Energy	-3464.35101099	Eh
One Electron Energy	-6154.77463437	Eh
Two Electron Energy	2690.42362338	Eh
Potential Energy	-2325.06279755	Eh
Kinetic Energy	1160.03569196	Eh
Virial Ratio	2.00430281
Dispersion correction	-0.026439858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.76545	1.78940	-0.97604
y	-20.11496	19.08927	-1.02569
z	7.09463	-5.07605	2.01858
μ [Debye]			6.26715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02710559	Eh
Final Single Point Energy	-1165.05354545
CPCM Dielectric	-0.03616166	Eh
Nuclear Repulsion	2299.3239054	Eh
Dispersion correction	-0.026439858	Eh

Report data

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