pefurazoate_CONF1011_water

Title:	pefurazoate_CONF1011_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210963
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_CONF1011_water
O	-0.629415	-1.791193	1.162328
O	-2.638167	0.505586	-1.802080
O	-0.182708	-0.905185	-0.846111
O	-0.133067	2.299039	-1.984586
N	-0.473028	1.616143	0.165744
N	1.675501	1.647861	-0.785206
N	3.701279	1.012152	-1.371108
C	-0.119042	0.525324	1.069980
C	-0.731137	0.655018	2.460107
C	-1.904900	1.912756	0.050631
C	-0.342252	-0.802304	0.345474
C	0.280781	1.864051	-0.932543
C	-0.363422	1.964357	3.140641
C	-2.700619	0.774845	-0.476096
C	-0.682202	-3.135613	0.651774
C	0.638511	-3.863836	0.804341
C	-3.458856	-0.163367	0.143591
C	1.794878	-3.335076	-0.040309
C	2.513098	2.029647	0.240646
C	2.450474	1.042172	-1.725135
C	-3.879203	-1.078883	-0.866956
C	-3.346597	-0.622565	-2.022889
C	3.751569	1.630638	-0.146554
C	2.526603	-2.124166	0.459688
C	2.520249	-1.621120	1.689955
H	0.962474	0.540953	1.225543
H	-1.814212	0.524600	2.444525
H	-0.340503	-0.168194	3.058129
H	-2.027193	2.805679	-0.559239
H	-2.282093	2.167741	1.039002
H	0.718678	2.098848	3.186378
H	-0.784111	2.836373	2.639288
H	-0.734652	1.970131	4.164974
H	-1.015706	-3.130693	-0.386596
H	-1.448773	-3.629007	1.247306
H	0.435409	-4.893894	0.501410
H	0.915496	-3.917359	1.860249
H	-3.687683	-0.205680	1.196438
H	1.446504	-3.141816	-1.057949
H	2.537585	-4.132368	-0.150760
H	2.173857	2.577218	1.104031
H	2.039376	0.632752	-2.633946
H	-4.495350	-1.954729	-0.745070
H	-3.396431	-0.970493	-3.042215
H	4.679131	1.764417	0.386250
H	3.161772	-1.645713	-0.279872
H	3.131659	-0.761922	1.936594
H	1.922477	-2.030496	2.495526

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	1.439068
O1	C11	1.314388
O2	C14	1.354487
O2	C22	1.350316
O3	C11	1.206612
O4	C12	1.211313
N5	C10	1.466795
N5	C8	1.460423
N5	C12	1.354962
N6	C12	1.419046
N6	C19	1.378297
N6	C20	1.360481
N7	C23	1.372802
N7	C20	1.300288
C8	C11	1.528832
C8	C9	1.524445
C8	H26	1.092758
C9	C13	1.520760
C9	H27	1.091010
C9	H28	1.089910
C10	C14	1.485076
C10	H29	1.088213
C10	H30	1.088195
C13	H31	1.091384
C13	H32	1.090296
C13	H33	1.089543
C14	C17	1.356163
C15	C16	1.515872
C15	H34	1.090624
C15	H35	1.088911
C16	C18	1.526501
C16	H37	1.092944
C16	H36	1.092720
C17	C21	1.426908
C17	H38	1.078257
C18	C24	1.500574
C18	H40	1.095211
C18	H39	1.092843
C19	C23	1.357550
C19	H41	1.077196
C20	H42	1.078222
C21	C22	1.352064
C21	H43	1.077775
C22	H44	1.078222
C23	H45	1.078030
C24	C25	1.329155
C24	H46	1.085959
C25	H48	1.083450
C25	H47	1.082993

Solvation input


CPCM Dielectric	-0.04482990Eh
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	-1165.01261352	Eh
Nuclear Repulsion	2460.10303079	Eh
Electronic Energy	-3625.11564431	Eh
One Electron Energy	-6478.06099275	Eh
Two Electron Energy	2852.94534844	Eh
Potential Energy	-2325.05212244	Eh
Kinetic Energy	1160.03950893	Eh
Virial Ratio	2.00428701
Dispersion correction	-0.032826657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.88969	-3.73721	-1.84751
y	-11.64480	10.17887	-1.46593
z	18.69322	-15.30915	3.38407
μ [Debye]			10.48448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01261352	Eh
Final Single Point Energy	-1165.04544017
CPCM Dielectric	-0.0448299	Eh
Nuclear Repulsion	2460.10303079	Eh
Dispersion correction	-0.032826657	Eh

Report data

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