pefurazoate_CONF879_octanol

Title:	pefurazoate_CONF879_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210977
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_CONF879_octanol
O	-0.378930	-1.216013	1.495388
O	-2.409693	0.014352	-1.897208
O	0.085144	-0.934036	-0.671517
O	-0.342720	3.657370	-1.615712
N	-0.525703	1.804320	-0.314318
N	1.566531	2.568673	-1.087304
N	3.659935	3.235417	-1.231148
C	0.043958	0.999042	0.760040
C	-0.458316	1.428477	2.140878
C	-1.988537	1.856332	-0.385519
C	-0.104419	-0.487710	0.431477
C	0.159861	2.723217	-1.029402
C	-0.226100	2.909156	2.397671
C	-2.581013	0.526494	-0.659960
C	-0.508130	-2.637890	1.339917
C	0.831931	-3.341850	1.415795
C	-3.270883	-0.351103	0.109720
C	0.649163	-4.856033	1.302347
C	2.317459	1.440767	-1.346813
C	2.434781	3.620844	-1.048830
C	-3.528453	-1.488502	-0.712832
C	-2.973311	-1.207934	-1.914409
C	3.599113	1.879816	-1.429834
C	1.956079	-5.580875	1.341273
C	2.310928	-6.461688	2.268771
H	1.124326	1.164146	0.771572
H	-1.510946	1.176874	2.285438
H	0.093193	0.851879	2.883961
H	-2.269328	2.565776	-1.161369
H	-2.403047	2.242156	0.547414
H	-0.492066	3.160178	3.424474
H	0.823132	3.179119	2.260066
H	-0.822313	3.552044	1.748152
H	-1.026840	-2.866226	0.406818
H	-1.151673	-2.945332	2.164234
H	1.320404	-3.100667	2.363326
H	1.488128	-2.991878	0.614850
H	-3.556948	-0.210451	1.140080
H	0.143145	-5.081862	0.357417
H	-0.001958	-5.217095	2.103237
H	1.880510	0.466487	-1.482125
H	2.104093	4.630560	-0.862041
H	-4.052247	-2.390798	-0.441947
H	-2.915072	-1.756069	-2.841394
H	4.482577	1.294550	-1.631202
H	2.654263	-5.344768	0.541972
H	3.275990	-6.952322	2.244974
H	1.650108	-6.730249	3.085668

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	1.436175
O1	C11	1.318214
O2	C14	1.349971
O2	C22	1.346085
O3	C11	1.204880
O4	C12	1.212019
N5	C10	1.465489
N5	C8	1.458503
N5	C12	1.351190
N6	C12	1.416318
N6	C19	1.379641
N6	C20	1.364699
N7	C23	1.371433
N7	C20	1.297226
C8	C9	1.530819
C8	C11	1.529837
C8	H26	1.092972
C9	C13	1.520617
C9	H27	1.091894
C9	H28	1.090321
C10	C14	1.481491
C10	H30	1.091349
C10	H29	1.088162
C13	H32	1.092109
C13	H33	1.091169
C13	H31	1.089988
C14	C17	1.355915
C15	C16	1.515612
C15	H34	1.091729
C15	H35	1.090031
C16	C18	1.529387
C16	H36	1.092973
C16	H37	1.092972
C17	C21	1.427099
C17	H38	1.078544
C18	C24	1.494972
C18	H39	1.095420
C18	H40	1.093503
C19	C23	1.357311
C19	H41	1.076316
C20	H42	1.078782
C21	C22	1.353029
C21	H43	1.077904
C22	H44	1.078492
C23	H45	1.078700
C24	C25	1.327404
C24	H46	1.087239
C25	H48	1.084495
C25	H47	1.082882

Solvation input


CPCM Dielectric	-0.03634432Eh
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	-1165.02580435	Eh
Nuclear Repulsion	2306.57603584	Eh
Electronic Energy	-3471.60184019	Eh
One Electron Energy	-6169.39010338	Eh
Two Electron Energy	2697.78826318	Eh
Potential Energy	-2325.05800562	Eh
Kinetic Energy	1160.03220127	Eh
Virial Ratio	2.00430471
Dispersion correction	-0.026913747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.64698	-2.45934	-1.81236
y	-19.98448	17.70469	-2.27979
z	19.16243	-16.59377	2.56867
μ [Debye]			9.87060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02580435	Eh
Final Single Point Energy	-1165.0527181
CPCM Dielectric	-0.03634432	Eh
Nuclear Repulsion	2306.57603584	Eh
Dispersion correction	-0.026913747	Eh

Report data

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