pefurazoate_CONF418_octanol

Title:	pefurazoate_CONF418_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435456
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_CONF418_octanol
O	-0.063668	-1.059197	1.194316
O	-1.714625	-0.441141	-1.834662
O	-1.522305	-0.407693	2.755128
O	0.100088	2.491738	-1.834204
N	-0.522370	1.504633	0.112192
N	1.746115	1.900919	-0.394071
N	3.725345	1.044606	0.052068
C	-0.273630	1.259429	1.528812
C	-0.899699	2.317553	2.433994
C	-1.918561	1.444410	-0.320497
C	-0.714756	-0.155126	1.899680
C	0.378571	1.990480	-0.768260
C	-0.437707	3.722318	2.082206
C	-2.330414	0.086578	-0.755175
C	-0.310427	-2.449648	1.461542
C	0.755567	-3.259614	0.760693
C	-3.269667	-0.773417	-0.293106
C	0.718482	-3.170560	-0.765303
C	2.663915	2.902728	-0.614650
C	2.453079	0.797422	-0.008007
C	-3.227994	-1.911904	-1.154742
C	-2.262097	-1.652646	-2.064530
C	3.870136	2.358103	-0.312459
C	1.856205	-3.914318	-1.387312
C	1.736712	-4.973406	-2.178609
H	0.801834	1.295518	1.705590
H	-1.990025	2.265861	2.422586
H	-0.600592	2.082423	3.457041
H	-2.078868	2.172372	-1.114920
H	-2.564759	1.749230	0.501598
H	0.651773	3.799549	2.072584
H	-0.805664	4.050787	1.108944
H	-0.806102	4.436352	2.818652
H	-1.310456	-2.709718	1.106076
H	-0.272248	-2.629173	2.537547
H	0.612830	-4.300242	1.062832
H	1.739723	-2.966677	1.139170
H	-3.914501	-0.617223	0.557002
H	0.764751	-2.122468	-1.077717
H	-0.233812	-3.563282	-1.130436
H	2.376849	3.889575	-0.935760
H	1.980647	-0.150190	0.194296
H	-3.834257	-2.801338	-1.097221
H	-1.875918	-2.207538	-2.904442
H	4.835173	2.839069	-0.335231
H	2.851163	-3.546297	-1.148063
H	2.604975	-5.472861	-2.590093
H	0.769034	-5.383720	-2.445661

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	C11	1.318635
O1	C15	1.437238
O2	C14	1.350176
O2	C22	1.349188
O3	C11	1.203211
O4	C12	1.210392
N5	C8	1.459044
N5	C10	1.462941
N5	C12	1.350162
N6	C19	1.376457
N6	C12	1.420639
N6	C20	1.366217
N7	C20	1.297447
N7	C23	1.370810
C8	C9	1.526743
C8	C11	1.527449
C8	H26	1.090493
C9	H27	1.091610
C9	C13	1.520051
C9	H28	1.091502
C10	C14	1.484007
C10	H29	1.089374
C10	H30	1.089187
C13	H33	1.089914
C13	H32	1.091111
C13	H31	1.092256
C14	C17	1.354731
C15	H35	1.091546
C15	H34	1.092726
C15	C16	1.511151
C16	C18	1.529042
C16	H37	1.094358
C16	H36	1.092963
C17	H38	1.078374
C17	C21	1.428393
C18	H40	1.092894
C18	H39	1.094642
C18	C24	1.494819
C19	H41	1.076748
C19	C23	1.357536
C20	H42	1.078001
C21	C22	1.351993
C21	H43	1.077941
C22	H44	1.078189
C23	H45	1.078491
C24	H46	1.087484
C24	C25	1.327440
C25	H48	1.084470
C25	H47	1.082892

Solvation input


CPCM Dielectric	-0.03501197Eh
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	-1165.02494490	Eh
Nuclear Repulsion	2375.13552728	Eh
Electronic Energy	-3540.16047218	Eh
One Electron Energy	-6306.34622769	Eh
Two Electron Energy	2766.18575551	Eh
Potential Energy	-2325.06632420	Eh
Kinetic Energy	1160.04137930	Eh
Virial Ratio	2.00429602
Dispersion correction	-0.029433523	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50416	-0.79452	-1.29868
y	-9.06138	8.69740	-0.36397
z	5.43265	-4.32847	1.10417
μ [Debye]			4.43049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0249449	Eh
Final Single Point Energy	-1165.05437842
CPCM Dielectric	-0.03501197	Eh
Nuclear Repulsion	2375.13552728	Eh
Dispersion correction	-0.029433523	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License