pefurazoate_CONF1029_octanol

Title:	pefurazoate_CONF1029_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211077
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_CONF1029_octanol
O	0.102858	-0.912455	0.935331
O	-1.724526	-0.566475	-1.706081
O	-1.084242	-0.419772	2.760440
O	0.096843	2.695593	-1.926780
N	-0.474295	1.616839	-0.009991
N	1.766324	2.170041	-0.491694
N	3.793580	1.444645	-0.031348
C	-0.211957	1.376132	1.404937
C	-0.955265	2.347121	2.322112
C	-1.867836	1.499342	-0.441469
C	-0.474549	-0.080612	1.779381
C	0.398110	2.181405	-0.872949
C	-0.695601	3.799279	1.957261
C	-2.289940	0.096518	-0.674024
C	-0.054087	-2.322365	1.158893
C	0.660074	-3.049651	0.042134
C	-3.191090	-0.701041	-0.051238
C	0.384084	-4.543352	0.114095
C	2.612543	3.242291	-0.662757
C	2.543212	1.108683	-0.123485
C	-3.174631	-1.946464	-0.750885
C	-2.264646	-1.802836	-1.740862
C	3.849094	2.776308	-0.351844
C	1.026233	-5.365109	-0.958074
C	1.789242	-4.921417	-1.950291
H	0.852096	1.534474	1.589846
H	-2.027865	2.145790	2.337445
H	-0.602741	2.162158	3.337603
H	-2.006089	2.095539	-1.341466
H	-2.522269	1.934417	0.313725
H	0.372503	4.026212	1.936769
H	-1.113877	4.069797	0.986520
H	-1.151957	4.459637	2.694804
H	-1.118610	-2.567956	1.168540
H	0.365415	-2.588598	2.132311
H	1.735412	-2.862145	0.107734
H	0.323202	-2.658277	-0.921000
H	-3.794207	-0.437315	0.802995
H	-0.697336	-4.719423	0.076834
H	0.699274	-4.938284	1.086550
H	2.261125	4.215464	-0.960579
H	2.136410	0.122580	0.033000
H	-3.759357	-2.827074	-0.539459
H	-1.917790	-2.461709	-2.520827
H	4.776420	3.326905	-0.340653
H	0.826739	-6.431089	-0.896011
H	2.200857	-5.604443	-2.682546
H	2.033243	-3.874573	-2.084893

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	1.436126
O1	C11	1.318250
O2	C14	1.350701
O2	C22	1.349640
O3	C11	1.203840
O4	C12	1.210665
N5	C10	1.463535
N5	C8	1.459035
N5	C12	1.350749
N6	C12	1.420385
N6	C19	1.376615
N6	C20	1.365875
N7	C23	1.370812
N7	C20	1.297991
C8	C9	1.528573
C8	C11	1.526848
C8	H26	1.091546
C9	C13	1.519640
C9	H27	1.091439
C9	H28	1.090737
C10	C14	1.483297
C10	H30	1.089904
C10	H29	1.088375
C13	H31	1.092138
C13	H32	1.091088
C13	H33	1.090093
C14	C17	1.355003
C15	C16	1.511993
C15	H35	1.092888
C15	H34	1.092528
C16	C18	1.520688
C16	H36	1.093533
C16	H37	1.092833
C17	C21	1.428585
C17	H38	1.078432
C18	C24	1.495723
C18	H39	1.096293
C18	H40	1.095894
C19	C23	1.357522
C19	H41	1.076689
C20	H42	1.078135
C21	C22	1.352315
C21	H43	1.077998
C22	H44	1.078317
C23	H45	1.078525
C24	C25	1.327983
C24	H46	1.086261
C25	H48	1.083299
C25	H47	1.082658

Solvation input


CPCM Dielectric	-0.03579936Eh
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	-1165.02547500	Eh
Nuclear Repulsion	2354.23528719	Eh
Electronic Energy	-3519.26076219	Eh
One Electron Energy	-6264.42402815	Eh
Two Electron Energy	2745.16326595	Eh
Potential Energy	-2325.05723104	Eh
Kinetic Energy	1160.03175603	Eh
Virial Ratio	2.00430481
Dispersion correction	-0.028651307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.27917	0.72333	-1.55584
y	-10.99741	10.44306	-0.55435
z	5.77914	-4.80249	0.97665
μ [Debye]			4.87719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.025475	Eh
Final Single Point Energy	-1165.05412631
CPCM Dielectric	-0.03579936	Eh
Nuclear Repulsion	2354.23528719	Eh
Dispersion correction	-0.028651307	Eh

Report data

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