pefurazoate_CONF1058_water

Title:	pefurazoate_CONF1058_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210960
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_CONF1058_water
O	-0.683329	-1.150136	-1.007310
O	-0.513691	0.034446	2.037331
O	-1.052910	-0.862740	-3.190544
O	1.255083	0.839430	-1.736741
N	-0.585606	1.529949	-0.625273
N	1.567349	2.001449	0.190593
N	2.576945	3.517639	1.426477
C	-1.433283	0.977466	-1.677374
C	-1.555432	1.911300	-2.875775
C	-1.242935	1.873419	0.636966
C	-1.011338	-0.434488	-2.062811
C	0.739121	1.411788	-0.797324
C	-2.138304	3.262829	-2.494188
C	-1.552313	0.678420	1.456108
C	-0.202456	-2.484626	-1.219492
C	0.278507	-3.019119	0.110000
C	-2.713222	0.050960	1.757534
C	0.868492	-4.420352	-0.043634
C	2.639174	1.370388	0.777472
C	1.587545	3.296696	0.612845
C	-2.364950	-1.060278	2.584443
C	-1.019773	-1.019512	2.714692
C	3.233939	2.318720	1.545004
C	1.285618	-4.989835	1.274042
C	2.525136	-5.339826	1.596101
H	-2.430745	0.862486	-1.238739
H	-0.583422	2.041067	-3.354794
H	-2.206036	1.435590	-3.610249
H	-2.171392	2.392015	0.403638
H	-0.643769	2.583111	1.201863
H	-2.248680	3.890846	-3.377740
H	-3.126806	3.160221	-2.042464
H	-1.503070	3.805357	-1.792840
H	0.611339	-2.470156	-1.948475
H	-1.006459	-3.105454	-1.621962
H	-0.553388	-3.044577	0.818154
H	1.034167	-2.347138	0.525049
H	-3.698293	0.344400	1.431334
H	1.720607	-4.397107	-0.727840
H	0.116619	-5.075982	-0.495493
H	2.861395	0.329566	0.613910
H	0.882006	4.034313	0.263161
H	-3.030076	-1.787827	3.019872
H	-0.313723	-1.638499	3.243871
H	4.099166	2.204266	2.177451
H	0.496376	-5.105011	2.012606
H	2.765002	-5.737684	2.573897
H	3.348036	-5.239108	0.897455

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	1.434268
O1	C11	1.316748
O2	C14	1.353240
O2	C22	1.351208
O3	C11	1.207025
O4	C12	1.215037
N5	C10	1.464001
N5	C8	1.459695
N5	C12	1.341069
N6	C12	1.417618
N6	C19	1.375309
N6	C20	1.362486
N7	C23	1.372260
N7	C20	1.299894
C8	C9	1.524182
C8	C11	1.523225
C8	H26	1.095697
C9	C13	1.520519
C9	H27	1.091376
C9	H28	1.090430
C10	C14	1.481462
C10	H29	1.088768
C10	H30	1.087093
C13	H32	1.091659
C13	H33	1.090756
C13	H31	1.089611
C14	C17	1.353615
C15	C16	1.511475
C15	H34	1.092652
C15	H35	1.092625
C16	C18	1.528116
C16	H37	1.093090
C16	H36	1.092785
C17	C21	1.428258
C17	H38	1.078368
C18	C24	1.494850
C18	H40	1.095144
C18	H39	1.093059
C19	C23	1.357271
C19	H41	1.076775
C20	H42	1.078955
C21	C22	1.352083
C21	H43	1.077645
C22	H44	1.077813
C23	H45	1.077825
C24	C25	1.327637
C24	H46	1.087035
C25	H48	1.084165
C25	H47	1.082549

Solvation input


CPCM Dielectric	-0.04808069Eh
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	-1165.01748998	Eh
Nuclear Repulsion	2350.50152133	Eh
Electronic Energy	-3515.51901131	Eh
One Electron Energy	-6257.46083545	Eh
Two Electron Energy	2741.94182414	Eh
Potential Energy	-2325.07232357	Eh
Kinetic Energy	1160.05483359	Eh
Virial Ratio	2.00427795
Dispersion correction	-0.027399089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.44209	2.92287	-2.51922
y	-12.05362	11.45748	-0.59614
z	-0.84650	2.24598	1.39948
μ [Debye]			7.48015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01748998	Eh
Final Single Point Energy	-1165.04488907
CPCM Dielectric	-0.04808069	Eh
Nuclear Repulsion	2350.50152133	Eh
Dispersion correction	-0.027399089	Eh

Report data

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