pefurazoate_CONF527_octanol

Title:	pefurazoate_CONF527_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211012
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_CONF527_octanol
O	-0.100859	-1.910947	0.526926
O	-2.621750	0.358531	-1.749765
O	0.040019	-0.936212	-1.473137
O	-0.238555	3.724201	-0.722567
N	-0.314642	1.534390	-0.123292
N	1.650119	2.511190	-0.986687
N	3.721663	3.182366	-1.315543
C	0.382208	0.409380	0.492144
C	0.178651	0.349525	2.007377
C	-1.756279	1.621663	0.127223
C	0.062445	-0.879582	-0.267931
C	0.293335	2.641606	-0.600823
C	0.576695	1.646152	2.694576
C	-2.491385	0.451904	-0.407994
C	-0.369457	-3.190952	-0.063038
C	-0.752676	-4.155830	1.034541
C	-3.081588	-0.614180	0.186067
C	0.388062	-4.580516	1.959952
C	2.261592	1.531947	-1.742177
C	2.580604	3.487470	-0.778867
C	-3.599391	-1.425528	-0.867883
C	-3.280932	-0.784943	-2.016285
C	3.532596	1.970334	-1.928991
C	0.945655	-3.485278	2.811344
C	2.225899	-3.139435	2.868242
H	1.455177	0.550920	0.340650
H	-0.846982	0.080872	2.267243
H	0.804341	-0.460010	2.385188
H	-2.127879	2.539185	-0.324584
H	-1.952723	1.703595	1.197934
H	0.515969	1.531112	3.777175
H	1.604976	1.927783	2.457374
H	-0.067964	2.485321	2.428103
H	0.517342	-3.536786	-0.601645
H	-1.184094	-3.094813	-0.783466
H	-1.145497	-5.048521	0.541275
H	-1.583825	-3.740763	1.612509
H	-3.135304	-0.805399	1.246050
H	1.187139	-5.038970	1.369979
H	0.000828	-5.366442	2.617033
H	1.741558	0.659695	-2.098804
H	2.359774	4.377881	-0.211369
H	-4.131851	-2.358482	-0.778916
H	-3.461701	-1.007872	-3.055789
H	4.319948	1.481188	-2.480695
H	0.231038	-2.957659	3.438231
H	2.572979	-2.352216	3.525907
H	2.979272	-3.632116	2.263332

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	1.434788
O1	C11	1.312318
O2	C14	1.351319
O2	C22	1.346509
O3	C11	1.206744
O4	C12	1.212329
N5	C10	1.465842
N5	C8	1.459455
N5	C12	1.350407
N6	C12	1.416602
N6	C19	1.379703
N6	C20	1.364593
N7	C23	1.371527
N7	C20	1.297353
C8	C11	1.530159
C8	C9	1.530016
C8	H26	1.092816
C9	C13	1.520501
C9	H27	1.091617
C9	H28	1.090677
C10	C14	1.481612
C10	H30	1.091662
C10	H29	1.088146
C13	H32	1.092219
C13	H33	1.091237
C13	H31	1.090386
C14	C17	1.355649
C15	C16	1.510803
C15	H34	1.093669
C15	H35	1.091738
C16	C18	1.529061
C16	H37	1.094137
C16	H36	1.092940
C17	C21	1.427311
C17	H38	1.078431
C18	C24	1.495100
C18	H40	1.095165
C18	H39	1.093971
C19	C23	1.357400
C19	H41	1.076309
C20	H42	1.078727
C21	C22	1.352994
C21	H43	1.077883
C22	H44	1.078399
C23	H45	1.078686
C24	C25	1.327354
C24	H46	1.087220
C25	H48	1.084537
C25	H47	1.082913

Solvation input


CPCM Dielectric	-0.03634193Eh
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	-1165.02417627	Eh
Nuclear Repulsion	2361.92278366	Eh
Electronic Energy	-3526.94695993	Eh
One Electron Energy	-6280.15168069	Eh
Two Electron Energy	2753.20472077	Eh
Potential Energy	-2325.06299570	Eh
Kinetic Energy	1160.03881944	Eh
Virial Ratio	2.00429758
Dispersion correction	-0.029156721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.47839	-2.17226	-1.69387
y	-20.69849	17.38778	-3.31071
z	19.83850	-17.77728	2.06122
μ [Debye]			10.80746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02417627	Eh
Final Single Point Energy	-1165.05333299
CPCM Dielectric	-0.03634193	Eh
Nuclear Repulsion	2361.92278366	Eh
Dispersion correction	-0.029156721	Eh

Report data

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