pefurazoate_CONF1003_octanol

Title:	pefurazoate_CONF1003_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211079
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF1003_octanol
O	-0.877050	-1.058932	-0.956892
O	-2.210960	-0.218411	1.705491
O	-1.769105	-0.634168	-2.959271
O	0.937274	0.927318	-1.932838
N	-0.608003	1.544349	-0.403382
N	1.686549	1.856182	0.002118
N	3.011549	3.208349	1.123531
C	-1.671306	1.127553	-1.313754
C	-1.946498	2.149304	-2.413491
C	-0.962524	1.745228	1.004247
C	-1.428561	-0.275344	-1.860898
C	0.649452	1.405366	-0.857072
C	-2.314411	3.514684	-1.854901
C	-1.058475	0.483722	1.782830
C	-0.502404	-2.387668	-1.337958
C	0.341535	-2.955978	-0.218967
C	-0.184303	-0.158130	2.594980
C	0.805061	-4.367349	-0.542100
C	2.822802	1.136603	0.288625
C	1.866540	3.104949	0.519818
C	-0.847619	-1.339154	3.044675
C	-2.070429	-1.321315	2.466829
C	3.613888	1.984382	0.996624
C	1.634688	-5.020451	0.518184
C	1.993089	-4.493774	1.683646
H	-2.580507	1.046000	-0.709095
H	-1.087358	2.232480	-3.080763
H	-2.774166	1.774944	-3.017152
H	-1.910093	2.284388	1.028313
H	-0.244767	2.397125	1.491307
H	-2.559731	4.202109	-2.664617
H	-3.186088	3.460765	-1.199248
H	-1.497753	3.965536	-1.289560
H	0.059585	-2.359820	-2.274993
H	-1.400296	-2.989428	-1.501734
H	-0.234816	-2.952009	0.709400
H	1.207886	-2.308039	-0.059167
H	0.812857	0.167507	2.846868
H	1.379695	-4.369219	-1.475407
H	-0.060069	-5.009482	-0.743431
H	2.952567	0.111012	-0.013258
H	1.139311	3.892982	0.396703
H	-0.464798	-2.094628	3.711490
H	-2.916530	-1.988373	2.513711
H	4.583692	1.779959	1.422045
H	1.963997	-6.028819	0.283911
H	2.596189	-5.055719	2.385751
H	1.705966	-3.496013	1.994259

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	C15	1.432170
O1	C11	1.317346
O2	C14	1.351737
O2	C22	1.347509
O3	C11	1.204636
O4	C12	1.211876
N5	C10	1.465420
N5	C8	1.460517
N5	C12	1.344003
N6	C12	1.420216
N6	C19	1.375119
N6	C20	1.363756
N7	C23	1.370041
N7	C20	1.298540
C8	C9	1.526148
C8	C11	1.525258
C8	H26	1.094947
C9	C13	1.520410
C9	H27	1.091005
C9	H28	1.090682
C10	C14	1.485529
C10	H29	1.090486
C10	H30	1.085068
C13	H32	1.092066
C13	H33	1.090783
C13	H31	1.090126
C14	C17	1.354894
C15	C16	1.512399
C15	H35	1.093228
C15	H34	1.092997
C16	C18	1.520276
C16	H37	1.093584
C16	H36	1.092731
C17	C21	1.427246
C17	H38	1.078803
C18	C24	1.496337
C18	H40	1.096047
C18	H39	1.096024
C19	C23	1.358605
C19	H41	1.076944
C20	H42	1.079359
C21	C22	1.352586
C21	H43	1.077931
C22	H44	1.078449
C23	H45	1.078560
C24	C25	1.328210
C24	H46	1.086340
C25	H48	1.083719
C25	H47	1.082803

Solvation input


CPCM Dielectric	-0.03775024Eh
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	-1165.02462251	Eh
Nuclear Repulsion	2365.40012061	Eh
Electronic Energy	-3530.42474312	Eh
One Electron Energy	-6287.01064420	Eh
Two Electron Energy	2756.58590108	Eh
Potential Energy	-2325.06932356	Eh
Kinetic Energy	1160.04470105	Eh
Virial Ratio	2.00429287
Dispersion correction	-0.028377349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.45383	1.02414	-1.42968
y	-10.44640	9.67770	-0.76870
z	0.73588	0.86397	1.59984
μ [Debye]			5.79307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02462251	Eh
Final Single Point Energy	-1165.05299986
CPCM Dielectric	-0.03775024	Eh
Nuclear Repulsion	2365.40012061	Eh
Dispersion correction	-0.028377349	Eh

Report data

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