pefurazoate_CONF721_octanol

Title:	pefurazoate_CONF721_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210989
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_CONF721_octanol
O	1.286563	-2.428218	-0.535831
O	-2.767751	2.252665	-0.190268
O	1.578004	-0.918791	1.091759
O	1.819271	0.685662	-1.466798
N	-0.088563	0.809047	-0.263157
N	1.111231	2.750208	-0.856871
N	0.676274	4.891324	-1.130161
C	-0.257312	-0.631663	-0.426871
C	-0.692746	-1.052755	-1.830232
C	-0.757680	1.410461	0.892303
C	0.986880	-1.328394	0.124769
C	0.983453	1.342646	-0.883696
C	-1.947222	-0.334123	-2.302000
C	-2.233239	1.442931	0.749972
C	2.439831	-3.203359	-0.164236
C	2.044764	-4.465140	0.570986
C	-3.221752	0.777795	1.395162
C	1.395870	-4.232258	1.935891
C	2.322973	3.403675	-0.812720
C	0.155509	3.705306	-1.064304
C	-4.449099	1.209350	0.806070
C	-4.107196	2.099503	-0.152210
C	2.027104	4.718797	-0.962985
C	1.202996	-5.517428	2.675709
C	0.029738	-6.029176	3.027507
H	-1.070170	-0.914641	0.251418
H	0.112354	-0.909399	-2.550999
H	-0.894646	-2.124423	-1.800599
H	-0.355674	2.405547	1.076926
H	-0.516613	0.821811	1.779825
H	-1.789216	0.735790	-2.433408
H	-2.261081	-0.733171	-3.267227
H	-2.779302	-0.470894	-1.607980
H	3.132123	-2.601033	0.424620
H	2.928658	-3.454407	-1.105487
H	2.962678	-5.047405	0.695543
H	1.383500	-5.068358	-0.057001
H	-3.092660	0.064433	2.193813
H	0.433073	-3.727858	1.821266
H	2.036009	-3.569386	2.526921
H	3.253856	2.885794	-0.657760
H	-0.888740	3.468492	-1.187229
H	-5.447685	0.895509	1.063175
H	-4.680979	2.684322	-0.853205
H	2.711106	5.552652	-0.959266
H	2.110336	-6.063060	2.923625
H	-0.041495	-6.970837	3.557378
H	-0.904704	-5.527303	2.801805

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	1.438386
O1	C11	1.317503
O2	C14	1.351082
O2	C22	1.348710
O3	C11	1.205102
O4	C12	1.212529
N5	C10	1.464413
N5	C8	1.459768
N5	C12	1.348709
N6	C12	1.413604
N6	C19	1.377420
N6	C20	1.366984
N7	C23	1.372026
N7	C20	1.296986
C8	C11	1.528972
C8	C9	1.528510
C8	H26	1.095852
C9	C13	1.520759
C9	H28	1.090923
C9	H27	1.090065
C10	C14	1.482763
C10	H30	1.091933
C10	H29	1.088986
C13	H33	1.092121
C13	H32	1.090601
C13	H31	1.089471
C14	C17	1.354930
C15	C16	1.512852
C15	H34	1.090328
C15	H35	1.089922
C16	C18	1.529138
C16	H36	1.094127
C16	H37	1.093394
C17	C21	1.428163
C17	H38	1.078607
C18	C24	1.495391
C18	H40	1.094757
C18	H39	1.092948
C19	C23	1.356342
C19	H41	1.076456
C20	H42	1.077797
C21	C22	1.351877
C21	H43	1.077856
C22	H44	1.078255
C23	H45	1.078511
C24	C25	1.327472
C24	H46	1.087402
C25	H48	1.084435
C25	H47	1.082849

Solvation input


CPCM Dielectric	-0.03491533Eh
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	-1165.02756970	Eh
Nuclear Repulsion	2274.12853456	Eh
Electronic Energy	-3439.15610427	Eh
One Electron Energy	-6105.01046556	Eh
Two Electron Energy	2665.85436130	Eh
Potential Energy	-2325.06090319	Eh
Kinetic Energy	1160.03333348	Eh
Virial Ratio	2.00430525
Dispersion correction	-0.025880612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.50779	2.17459	-1.33320
y	-26.14627	24.09643	-2.04984
z	4.41323	-3.73825	0.67498
μ [Debye]			6.44780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0275697	Eh
Final Single Point Energy	-1165.05345032
CPCM Dielectric	-0.03491533	Eh
Nuclear Repulsion	2274.12853456	Eh
Dispersion correction	-0.025880612	Eh

Report data

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