pefurazoate_CONF75_water

Title:	pefurazoate_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210869
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_CONF75_water
O	-0.079590	-0.972063	0.543004
O	-3.759061	0.540990	-0.178384
O	-1.819720	-0.662416	1.911158
O	0.377918	0.917673	-2.294807
N	-0.524787	1.618519	-0.321618
N	1.788573	1.315404	-0.571534
N	3.551695	2.060916	0.518476
C	-0.548045	1.251405	1.100067
C	-1.421583	2.175975	1.937902
C	-1.829110	1.788034	-0.965359
C	-0.919865	-0.228191	1.238236
C	0.495436	1.242432	-1.134035
C	-1.091099	2.095653	3.421311
C	-2.667194	0.557082	-0.983225
C	-0.302154	-2.389737	0.474228
C	0.809572	-2.994305	-0.350052
C	-2.567715	-0.628492	-1.635207
C	2.176765	-2.959341	0.333713
C	2.828256	0.473614	-0.894300
C	2.291128	2.257708	0.279171
C	-3.663908	-1.426517	-1.193387
C	-4.348456	-0.664896	-0.309347
C	3.895577	0.941714	-0.200729
C	3.230874	-3.599947	-0.510848
C	4.359217	-3.019394	-0.902288
H	0.466365	1.326607	1.493950
H	-1.249062	3.198917	1.597747
H	-2.480983	1.967847	1.784816
H	-1.660729	2.148477	-1.977214
H	-2.359387	2.586822	-0.448609
H	-1.269478	1.104085	3.834336
H	-0.048327	2.355517	3.610104
H	-1.709685	2.797480	3.979771
H	-1.273080	-2.575246	0.010547
H	-0.317774	-2.811726	1.481762
H	0.854560	-2.499724	-1.324741
H	0.531540	-4.032700	-0.547525
H	-1.800813	-0.905134	-2.340042
H	2.100253	-3.499562	1.283593
H	2.466447	-1.934513	0.577113
H	2.710808	-0.362984	-1.561750
H	1.703335	3.082870	0.649447
H	-3.906906	-2.431762	-1.496598
H	-5.240062	-0.834179	0.272322
H	4.896160	0.541507	-0.177046
H	3.031299	-4.621767	-0.824336
H	5.079872	-3.540854	-1.519154
H	4.612208	-2.004709	-0.616321

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	1.436685
O1	C11	1.320135
O2	C14	1.356540
O2	C22	1.348591
O3	C11	1.204622
O4	C12	1.211062
N5	C8	1.468503
N5	C10	1.464376
N5	C12	1.357320
N6	C12	1.412068
N6	C19	1.376128
N6	C20	1.365356
N7	C23	1.374090
N7	C20	1.298084
C8	C11	1.531844
C8	C9	1.523111
C8	H26	1.090792
C9	C13	1.521898
C9	H27	1.091732
C9	H28	1.090450
C10	C14	1.489277
C10	H30	1.089168
C10	H29	1.087254
C13	H32	1.091121
C13	H33	1.089535
C13	H31	1.088860
C14	C17	1.356673
C15	C16	1.510256
C15	H35	1.092448
C15	H34	1.091838
C16	C18	1.529043
C16	H36	1.093916
C16	H37	1.092960
C17	C21	1.426074
C17	H38	1.077711
C18	C24	1.494926
C18	H39	1.095429
C18	H40	1.092443
C19	C23	1.356220
C19	H41	1.076652
C20	H42	1.078655
C21	C22	1.352849
C21	H43	1.077730
C22	H44	1.077941
C23	H45	1.077911
C24	C25	1.327940
C24	H46	1.087300
C25	H48	1.084144
C25	H47	1.082491

Solvation input


CPCM Dielectric	-0.03930465Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.01551035	Eh
Nuclear Repulsion	2401.22688177	Eh
Electronic Energy	-3566.24239212	Eh
One Electron Energy	-6358.91334835	Eh
Two Electron Energy	2792.67095622	Eh
Potential Energy	-2325.04921312	Eh
Kinetic Energy	1160.03370277	Eh
Virial Ratio	2.00429454
Dispersion correction	-0.030488220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.96262	-6.10047	-1.13785
y	-9.90055	9.24303	-0.65752
z	7.34152	-7.09480	0.24672
μ [Debye]			3.39871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01551035	Eh
Final Single Point Energy	-1165.04599857
CPCM Dielectric	-0.03930465	Eh
Nuclear Repulsion	2401.22688177	Eh
Dispersion correction	-0.030488220	Eh

Report data

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