pefurazoate_CONF108_octanol

Title:	pefurazoate_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211072
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_CONF108_octanol
O	-0.053849	-1.023174	0.466681
O	-3.754315	0.449717	-0.021899
O	-1.716475	-0.877721	1.954636
O	0.313812	1.189083	-2.181530
N	-0.564881	1.632001	-0.126591
N	1.752957	1.433350	-0.454068
N	3.878292	0.900870	-0.239406
C	-0.540939	1.129682	1.250415
C	-1.416734	1.936591	2.198502
C	-1.885605	1.830313	-0.724076
C	-0.872401	-0.364474	1.268346
C	0.449393	1.389611	-0.996248
C	-1.037406	3.408210	2.239832
C	-2.694291	0.585524	-0.852748
C	-0.225552	-2.441063	0.323074
C	0.903989	-2.966128	-0.532604
C	-2.591707	-0.514237	-1.640618
C	2.274602	-2.902167	0.144198
C	2.270153	2.274038	0.508379
C	2.778269	0.639326	-0.875571
C	-3.656059	-1.383405	-1.259359
C	-4.323594	-0.743698	-0.271222
C	3.577311	1.926643	0.620346
C	3.364709	-3.370585	-0.765703
C	4.116836	-4.446329	-0.567739
H	0.480919	1.197923	1.628331
H	-2.475333	1.820005	1.962641
H	-1.287743	1.509060	3.193823
H	-1.748951	2.295438	-1.697617
H	-2.430287	2.555837	-0.120427
H	-0.008474	3.546822	2.576481
H	-1.136797	3.898628	1.270409
H	-1.679208	3.944350	2.938776
H	-1.191415	-2.636590	-0.148155
H	-0.225544	-2.917399	1.306500
H	0.918180	-2.431789	-1.487706
H	0.670170	-4.006645	-0.770836
H	-1.843907	-0.686791	-2.397602
H	2.260347	-3.507412	1.054736
H	2.487346	-1.874376	0.454321
H	1.692910	3.052731	0.976611
H	2.644865	-0.112327	-1.637617
H	-3.891403	-2.352200	-1.669414
H	-5.190510	-1.000343	0.316489
H	4.320522	2.364407	1.267976
H	3.526583	-2.776288	-1.662116
H	4.884504	-4.737755	-1.273731
H	3.995023	-5.078137	0.305170

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	1.435449
O1	C11	1.321582
O2	C14	1.353663
O2	C22	1.345541
O3	C11	1.202862
O4	C12	1.209747
N5	C8	1.465962
N5	C10	1.463088
N5	C12	1.357869
N6	C12	1.412498
N6	C19	1.378605
N6	C20	1.363599
N7	C23	1.371850
N7	C20	1.297367
C8	C11	1.530585
C8	C9	1.522166
C8	H26	1.091637
C9	C13	1.520283
C9	H28	1.090910
C9	H27	1.090805
C10	C14	1.489976
C10	H30	1.089704
C10	H29	1.087565
C13	H31	1.091443
C13	H32	1.090949
C13	H33	1.089898
C14	C17	1.356738
C15	C16	1.511205
C15	H35	1.092713
C15	H34	1.092327
C16	C18	1.529945
C16	H36	1.094504
C16	H37	1.092749
C17	C21	1.426063
C17	H38	1.077963
C18	C24	1.495215
C18	H40	1.094436
C18	H39	1.093437
C19	C23	1.357160
C19	H41	1.076482
C20	H42	1.078653
C21	C22	1.353234
C21	H43	1.078005
C22	H44	1.078339
C23	H45	1.078622
C24	C25	1.327445
C24	H46	1.087634
C25	H48	1.084431
C25	H47	1.082898

Solvation input


CPCM Dielectric	-0.03392024Eh
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	-1165.02355573	Eh
Nuclear Repulsion	2390.85494412	Eh
Electronic Energy	-3555.87849985	Eh
One Electron Energy	-6338.11750238	Eh
Two Electron Energy	2782.23900253	Eh
Potential Energy	-2325.06132308	Eh
Kinetic Energy	1160.03776735	Eh
Virial Ratio	2.00429795
Dispersion correction	-0.030095337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.53397	-5.86143	-1.32747
y	-7.12198	7.51541	0.39343
z	6.03824	-5.18287	0.85537
μ [Debye]			4.13666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02355573	Eh
Final Single Point Energy	-1165.05365107
CPCM Dielectric	-0.03392024	Eh
Nuclear Repulsion	2390.85494412	Eh
Dispersion correction	-0.030095337	Eh

Report data

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