pefurazoate_CONF264_octanol

Title:	pefurazoate_CONF264_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211035
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_CONF264_octanol
O	-0.213122	-1.174631	-0.622258
O	-0.363996	0.141635	2.010084
O	-0.545500	-1.362681	-2.825732
O	1.546474	0.901125	-1.613266
N	-0.433583	1.490898	-0.699328
N	1.589873	2.378333	0.109944
N	2.299846	4.203733	1.114344
C	-1.128023	0.694163	-1.707103
C	-1.214352	1.394622	-3.059887
C	-1.193350	1.842271	0.503424
C	-0.572240	-0.723164	-1.804806
C	0.907535	1.529575	-0.796656
C	-1.911633	2.742567	-2.968689
C	-1.433231	0.667201	1.375752
C	0.299792	-2.503707	-0.487768
C	-0.810945	-3.521169	-0.321766
C	-2.540978	-0.061031	1.653047
C	-0.259869	-4.885980	0.098274
C	2.762459	2.041473	0.744855
C	1.370601	3.702073	0.359438
C	-2.117333	-1.119299	2.513045
C	-0.786933	-0.946120	2.685140
C	3.169016	3.175341	1.371437
C	0.336963	-4.863735	1.469971
C	1.593520	-5.172201	1.766837
H	-2.152858	0.566276	-1.339918
H	-0.220913	1.510878	-3.495091
H	-1.774750	0.747097	-3.735611
H	-2.151078	2.259940	0.193648
H	-0.687117	2.630055	1.056006
H	-1.992520	3.195168	-3.957422
H	-2.924480	2.646483	-2.572042
H	-1.369810	3.448028	-2.337539
H	0.926015	-2.463655	0.403307
H	0.943368	-2.753669	-1.334456
H	-1.366824	-3.626927	-1.255653
H	-1.516140	-3.165703	0.434855
H	-3.537214	0.126293	1.284485
H	0.476211	-5.240220	-0.629114
H	-1.085327	-5.603616	0.079413
H	3.174414	1.047483	0.709249
H	0.538035	4.241567	-0.065409
H	-2.723358	-1.901791	2.940240
H	-0.042726	-1.486722	3.247845
H	4.039262	3.307289	1.994553
H	-0.332111	-4.556337	2.270912
H	1.959610	-5.137201	2.785279
H	2.302863	-5.480032	1.006566

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	1.430948
O1	C11	1.315754
O2	C14	1.349763
O2	C22	1.348253
O3	C11	1.204984
O4	C12	1.212454
N5	C10	1.465374
N5	C8	1.460357
N5	C12	1.345201
N6	C12	1.417003
N6	C19	1.375334
N6	C20	1.364777
N7	C23	1.370819
N7	C20	1.298092
C8	C9	1.525818
C8	C11	1.525535
C8	H26	1.096114
C9	C13	1.520353
C9	H28	1.090843
C9	H27	1.090797
C10	C14	1.483000
C10	H29	1.089794
C10	H30	1.087300
C13	H32	1.091980
C13	H33	1.090687
C13	H31	1.090405
C14	C17	1.354370
C15	C16	1.515428
C15	H35	1.092498
C15	H34	1.089850
C16	C18	1.530630
C16	H37	1.093678
C16	H36	1.091939
C17	C21	1.427937
C17	H38	1.078617
C18	C24	1.496080
C18	H40	1.093955
C18	H39	1.093798
C19	C23	1.357774
C19	H41	1.076564
C20	H42	1.079220
C21	C22	1.352617
C21	H43	1.077987
C22	H44	1.078300
C23	H45	1.078430
C24	C25	1.327485
C24	H46	1.087961
C25	H48	1.084407
C25	H47	1.082807

Solvation input


CPCM Dielectric	-0.03853649Eh
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	-1165.02503868	Eh
Nuclear Repulsion	2361.22246951	Eh
Electronic Energy	-3526.24750819	Eh
One Electron Energy	-6278.97480076	Eh
Two Electron Energy	2752.72729257	Eh
Potential Energy	-2325.08451547	Eh
Kinetic Energy	1160.05947679	Eh
Virial Ratio	2.00428044
Dispersion correction	-0.028216945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.10504	6.71879	-2.38625
y	-14.77225	13.92029	-0.85196
z	-2.02530	3.26112	1.23582
μ [Debye]			7.16557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02503868	Eh
Final Single Point Energy	-1165.05325562
CPCM Dielectric	-0.03853649	Eh
Nuclear Repulsion	2361.22246951	Eh
Dispersion correction	-0.028216945	Eh

Report data

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