pefurazoate_CONF803_octanol

Title:	pefurazoate_CONF803_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210983
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_CONF803_octanol
O	0.694817	-1.706669	0.491011
O	-2.480041	0.118315	-1.472682
O	0.326194	-0.781030	-1.503852
O	-0.494417	3.812836	-0.786878
N	-0.180839	1.652480	-0.157073
N	1.499798	2.867779	-1.277556
N	3.398135	3.806333	-1.879597
C	0.742924	0.660092	0.379929
C	0.730647	0.617255	1.910265
C	-1.579149	1.541205	0.266705
C	0.534811	-0.683258	-0.320997
C	0.197650	2.820239	-0.723458
C	0.993287	1.984251	2.522541
C	-2.198090	0.264940	-0.160914
C	0.558847	-3.029881	-0.050563
C	0.618166	-4.014778	1.094436
C	-2.551790	-0.857279	0.513259
C	-0.522420	-3.859111	2.101361
C	2.138623	1.962005	-2.099277
C	2.304940	3.967389	-1.200563
C	-3.077652	-1.759653	-0.459100
C	-2.998314	-1.111689	-1.644278
C	3.302112	2.564406	-2.453571
C	-0.440436	-4.873462	3.196574
C	-1.366222	-5.787061	3.462182
H	1.757473	0.953374	0.097694
H	-0.202377	0.199931	2.294624
H	1.517683	-0.068157	2.225384
H	-2.129514	2.384297	-0.146117
H	-1.658797	1.625042	1.352235
H	0.195175	2.700648	2.321722
H	1.081487	1.901751	3.605732
H	1.926555	2.415687	2.154234
H	1.367387	-3.215982	-0.761112
H	-0.389642	-3.110876	-0.586656
H	1.584565	-3.938287	1.601092
H	0.580291	-5.013851	0.652638
H	-2.450431	-1.024219	1.573884
H	-1.484324	-3.941765	1.587232
H	-0.481259	-2.858166	2.541425
H	1.702828	1.018065	-2.378384
H	2.037121	4.834914	-0.617938
H	-3.461999	-2.753298	-0.295287
H	-3.275811	-1.385881	-2.649685
H	4.074073	2.176176	-3.099138
H	0.461212	-4.844951	3.803911
H	-1.244433	-6.500103	4.268123
H	-2.280996	-5.860045	2.884184

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	1.436203
O1	C11	1.316180
O2	C14	1.349715
O2	C22	1.345720
O3	C11	1.205084
O4	C12	1.211704
N5	C10	1.465347
N5	C8	1.458267
N5	C12	1.351927
N6	C12	1.415936
N6	C19	1.379764
N6	C20	1.365036
N7	C23	1.371513
N7	C20	1.296959
C8	C9	1.530985
C8	C11	1.529444
C8	H26	1.093152
C9	C13	1.520704
C9	H27	1.091982
C9	H28	1.090190
C10	C14	1.481485
C10	H30	1.091672
C10	H29	1.088176
C13	H33	1.092143
C13	H31	1.091117
C13	H32	1.089903
C14	C17	1.356093
C15	C16	1.511477
C15	H35	1.092514
C15	H34	1.092360
C16	C18	1.529401
C16	H36	1.093836
C16	H37	1.093054
C17	C21	1.426987
C17	H38	1.078456
C18	C24	1.495032
C18	H40	1.094185
C18	H39	1.093810
C19	C23	1.357246
C19	H41	1.076495
C20	H42	1.078786
C21	C22	1.353070
C21	H43	1.077909
C22	H44	1.078438
C23	H45	1.078612
C24	C25	1.327513
C24	H46	1.087493
C25	H48	1.084537
C25	H47	1.082960

Solvation input


CPCM Dielectric	-0.03564334Eh
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	-1165.02590350	Eh
Nuclear Repulsion	2328.35971674	Eh
Electronic Energy	-3493.38562024	Eh
One Electron Energy	-6212.66587723	Eh
Two Electron Energy	2719.28025699	Eh
Potential Energy	-2325.05899804	Eh
Kinetic Energy	1160.03309454	Eh
Virial Ratio	2.00430402
Dispersion correction	-0.028253561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89593	0.31823	-0.57770
y	-22.73495	19.64440	-3.09055
z	20.98174	-18.80682	2.17492
μ [Debye]			9.71735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0259035	Eh
Final Single Point Energy	-1165.05415706
CPCM Dielectric	-0.03564334	Eh
Nuclear Repulsion	2328.35971674	Eh
Dispersion correction	-0.028253561	Eh

Report data

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