pefurazoate_CONF197_octanol

Title:	pefurazoate_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435468
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_CONF197_octanol
O	0.636644	-1.925587	-0.639208
O	-2.929297	2.233990	-0.911524
O	-0.347337	-2.746045	1.201162
O	-0.129128	1.182733	-2.418798
N	-0.751430	0.337788	-0.402778
N	1.356627	1.339944	-0.718432
N	3.539790	1.614301	-0.682243
C	-0.333871	-0.360309	0.808216
C	-1.305263	-0.197277	1.970316
C	-2.060983	-0.029960	-0.943115
C	-0.037067	-1.825331	0.492287
C	0.101603	0.949849	-1.254256
C	-1.441828	1.242392	2.436503
C	-3.125165	0.939772	-0.579902
C	1.163790	-3.197347	-1.051354
C	2.658738	-3.270801	-0.824420
C	-4.319958	0.798348	0.041184
C	3.113680	-3.167596	0.633064
C	1.640572	2.044676	0.430158
C	2.541623	1.123968	-1.353839
C	-4.898531	2.103253	0.098496
C	-4.006755	2.931555	-0.489417
C	2.990279	2.201717	0.426801
C	3.096707	-1.779303	1.193340
C	2.586203	-1.427318	2.368329
H	0.628616	0.039206	1.133504
H	-2.284215	-0.611036	1.722779
H	-0.926470	-0.800313	2.795909
H	-2.350904	-1.010967	-0.564795
H	-1.986384	-0.136275	-2.025659
H	-0.497404	1.624240	2.827992
H	-1.774235	1.914088	1.645489
H	-2.172764	1.308884	3.242215
H	0.940046	-3.276889	-2.114867
H	0.647773	-4.008250	-0.536925
H	3.165677	-2.511340	-1.426560
H	2.974980	-4.235707	-1.228768
H	-4.737181	-0.120938	0.421109
H	4.147611	-3.525946	0.674609
H	2.531480	-3.843512	1.265341
H	0.878387	2.402950	1.100847
H	2.602666	0.586287	-2.287123
H	-5.847740	2.381841	0.526891
H	-3.998375	3.993692	-0.675144
H	3.593402	2.714566	1.159385
H	3.584062	-1.019156	0.586932
H	2.656096	-0.408148	2.728698
H	2.093048	-2.139907	3.019972

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	1.437053
O1	C11	1.320689
O2	C14	1.350310
O2	C22	1.351180
O3	C11	1.202699
O4	C12	1.209806
N5	C10	1.463602
N5	C8	1.458836
N5	C12	1.351776
N6	C19	1.377146
N6	C20	1.361838
N6	C12	1.419284
N7	C23	1.370036
N7	C20	1.299155
C8	H26	1.091699
C8	C11	1.527807
C8	C9	1.523371
C9	H28	1.090294
C9	H27	1.091246
C9	C13	1.519417
C10	C14	1.484853
C10	H30	1.090307
C10	H29	1.090667
C13	H32	1.089666
C13	H31	1.091333
C13	H33	1.089890
C14	C17	1.353986
C15	C16	1.513857
C15	H34	1.089701
C15	H35	1.090172
C16	H36	1.093774
C16	H37	1.092955
C16	C18	1.530321
C17	H38	1.078659
C17	C21	1.428569
C18	C24	1.497182
C18	H40	1.093432
C18	H39	1.095059
C19	H41	1.076620
C19	C23	1.358816
C20	H42	1.078817
C21	H43	1.078022
C21	C22	1.351662
C22	H44	1.078286
C23	H45	1.078634
C24	H46	1.087690
C24	C25	1.328573
C25	H47	1.083263
C25	H48	1.084262

Solvation input


CPCM Dielectric	-0.03374172Eh
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	-1165.02232427	Eh
Nuclear Repulsion	2396.48412550	Eh
Electronic Energy	-3561.50644977	Eh
One Electron Energy	-6349.56959829	Eh
Two Electron Energy	2788.06314852	Eh
Potential Energy	-2325.07322234	Eh
Kinetic Energy	1160.05089807	Eh
Virial Ratio	2.00428552
Dispersion correction	-0.031349330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.73615	-5.03894	-1.30280
y	-10.28715	9.29412	-0.99303
z	13.23713	-12.22952	1.00760
μ [Debye]			4.88836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02232427	Eh
Final Single Point Energy	-1165.0536736
CPCM Dielectric	-0.03374172	Eh
Nuclear Repulsion	2396.4841255	Eh
Dispersion correction	-0.031349330	Eh

Report data

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