pefurazoate_CONF587_water

Title:	pefurazoate_CONF587_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210887
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_CONF587_water
O	0.130945	-0.879258	1.015894
O	-1.606816	-0.398181	-1.817562
O	-1.161325	-0.340854	2.755751
O	-0.176976	2.772622	-1.903640
N	-0.544081	1.648449	0.036185
N	1.624540	2.263915	-0.627595
N	3.689366	1.560555	-0.326315
C	-0.163485	1.414774	1.426795
C	-0.785701	2.429473	2.381599
C	-1.957558	1.456652	-0.289825
C	-0.475677	-0.027162	1.815269
C	0.230385	2.251935	-0.886227
C	-0.443784	3.859568	1.995183
C	-2.251506	0.067625	-0.721844
C	-0.092647	-2.283950	1.214586
C	0.661706	-3.027367	0.136677
C	-3.077731	-0.885995	-0.231350
C	0.347655	-4.521683	0.192923
C	2.438291	3.356719	-0.822949
C	2.438975	1.207955	-0.340333
C	-2.929233	-2.023701	-1.083838
C	-2.022079	-1.671081	-2.021452
C	3.699544	2.903293	-0.612336
C	1.050383	-5.279019	-0.886879
C	1.926800	-6.255915	-0.686560
H	0.918357	1.518540	1.520006
H	-1.868263	2.306392	2.448963
H	-0.393754	2.218085	3.377623
H	-2.252479	2.176287	-1.052102
H	-2.566385	1.680702	0.585250
H	-0.800767	4.551513	2.757243
H	0.634504	4.005406	1.902664
H	-0.906188	4.156767	1.052588
H	-1.163441	-2.490685	1.151891
H	0.254812	-2.573375	2.208852
H	1.736610	-2.869681	0.254627
H	0.381099	-2.633590	-0.843825
H	-3.709709	-0.794604	0.637406
H	-0.733757	-4.655114	0.079079
H	0.615549	-4.928695	1.171340
H	2.051966	4.332286	-1.064081
H	2.061933	0.209437	-0.187114
H	-3.426988	-2.975862	-1.000162
H	-1.594751	-2.190015	-2.864147
H	4.615784	3.469672	-0.650207
H	0.814515	-4.982729	-1.905904
H	2.405336	-6.765557	-1.513056
H	2.196791	-6.586270	0.310216

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	1.436186
O1	C11	1.316457
O2	C22	1.354359
O2	C14	1.353957
O3	C11	1.205414
O4	C12	1.213337
N5	C10	1.463211
N5	C8	1.460566
N5	C12	1.347159
N6	C12	1.417992
N6	C19	1.376435
N6	C20	1.364139
N7	C23	1.372901
N7	C20	1.299231
C8	C9	1.525915
C8	C11	1.525633
C8	H26	1.090797
C9	C13	1.520328
C9	H27	1.091617
C9	H28	1.091041
C10	C14	1.484063
C10	H30	1.089323
C10	H29	1.088999
C13	H32	1.092032
C13	H33	1.091160
C13	H31	1.089477
C14	C17	1.353744
C15	C16	1.511160
C15	H34	1.092369
C15	H35	1.092273
C16	C18	1.527996
C16	H37	1.093245
C16	H36	1.092793
C17	C21	1.429392
C17	H38	1.078186
C18	C24	1.494442
C18	H39	1.095544
C18	H40	1.093035
C19	C23	1.356728
C19	H41	1.076626
C20	H42	1.078274
C21	C22	1.351440
C21	H43	1.077670
C22	H44	1.077978
C23	H45	1.077829
C24	C25	1.327614
C24	H46	1.087122
C25	H48	1.084247
C25	H47	1.082510

Solvation input


CPCM Dielectric	-0.04305238Eh
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	-1165.01690720	Eh
Nuclear Repulsion	2344.30939377	Eh
Electronic Energy	-3509.32630096	Eh
One Electron Energy	-6244.53875092	Eh
Two Electron Energy	2735.21244996	Eh
Potential Energy	-2325.05392306	Eh
Kinetic Energy	1160.03701587	Eh
Virial Ratio	2.00429287
Dispersion correction	-0.028634976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.96083	-0.38642	-1.34725
y	-12.71778	12.14091	-0.57687
z	7.64452	-6.57194	1.07258
μ [Debye]			4.61622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0169072	Eh
Final Single Point Energy	-1165.04554217
CPCM Dielectric	-0.04305238	Eh
Nuclear Repulsion	2344.30939377	Eh
Dispersion correction	-0.028634976	Eh

Report data

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