pefurazoate_CONF97_water

Title:	pefurazoate_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210853
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_CONF97_water
O	0.424215	-0.696837	0.893144
O	-3.395506	0.121288	0.073602
O	-1.291791	-0.394896	2.291601
O	0.618116	0.823779	-2.251878
N	-0.392943	1.624594	-0.373981
N	1.944560	1.606729	-0.593324
N	4.076756	1.310908	-0.124828
C	-0.361223	1.504127	1.087139
C	-1.361304	2.421378	1.781364
C	-1.708925	1.499897	-1.004104
C	-0.497899	0.033648	1.493428
C	0.676717	1.301695	-1.139031
C	-0.996782	2.678318	3.236429
C	-2.357384	0.175776	-0.798134
C	0.493595	-2.101016	1.195282
C	1.639523	-2.690844	0.404164
C	-2.111164	-1.065432	-1.286191
C	1.431225	-2.736276	-1.112346
C	2.338797	2.708802	0.136065
C	3.039462	0.805550	-0.720530
C	-3.051253	-1.939501	-0.664700
C	-3.800685	-1.162343	0.150847
C	3.652162	2.504570	0.405899
C	0.434072	-3.764530	-1.544850
C	0.676333	-4.723382	-2.431151
H	0.630693	1.796594	1.435347
H	-1.364243	3.375623	1.250759
H	-2.375056	2.024981	1.720472
H	-1.597384	1.705726	-2.065503
H	-2.348390	2.288754	-0.610598
H	-0.005178	3.125318	3.323656
H	-1.708522	3.372140	3.682770
H	-1.008084	1.768657	3.834873
H	-0.461059	-2.574280	0.954340
H	0.670428	-2.228207	2.264663
H	1.804062	-3.703710	0.779193
H	2.550764	-2.132332	0.633984
H	-1.351611	-1.325691	-2.005244
H	2.388854	-2.938085	-1.597010
H	1.110868	-1.753059	-1.470209
H	1.686663	3.538969	0.348114
H	3.013207	-0.131061	-1.254043
H	-3.157679	-3.002080	-0.811195
H	-4.629219	-1.370518	0.808286
H	4.318773	3.157108	0.945859
H	-0.554377	-3.712731	-1.095217
H	-0.084456	-5.439514	-2.714226
H	1.641727	-4.824010	-2.914448

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	1.437992
O1	C11	1.320698
O2	C14	1.356683
O2	C22	1.348275
O3	C11	1.204572
O4	C12	1.212545
N5	C8	1.466421
N5	C10	1.464381
N5	C12	1.354156
N6	C12	1.413601
N6	C19	1.379129
N6	C20	1.362674
N7	C23	1.373601
N7	C20	1.298548
C8	C11	1.531685
C8	C9	1.524290
C8	H26	1.091184
C9	C13	1.521877
C9	H27	1.091849
C9	H28	1.090198
C10	C14	1.488697
C10	H30	1.089063
C10	H29	1.086911
C13	H31	1.091190
C13	H32	1.089579
C13	H33	1.088920
C14	C17	1.356253
C15	C16	1.512255
C15	H34	1.092427
C15	H35	1.091340
C16	C18	1.531422
C16	H37	1.093212
C16	H36	1.092528
C17	C21	1.426189
C17	H38	1.077819
C18	C24	1.496222
C18	H40	1.094262
C18	H39	1.092099
C19	C23	1.356263
C19	H41	1.076764
C20	H42	1.078223
C21	C22	1.353048
C21	H43	1.077897
C22	H44	1.077976
C23	H45	1.077837
C24	C25	1.328012
C24	H46	1.087145
C25	H48	1.084291
C25	H47	1.082486

Solvation input


CPCM Dielectric	-0.03930106Eh
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	-1165.01447523	Eh
Nuclear Repulsion	2420.98664336	Eh
Electronic Energy	-3586.00111858	Eh
One Electron Energy	-6398.49619050	Eh
Two Electron Energy	2812.49507192	Eh
Potential Energy	-2325.04009685	Eh
Kinetic Energy	1160.02562162	Eh
Virial Ratio	2.00430064
Dispersion correction	-0.031400697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63083	-0.55245	-1.18327
y	-8.25149	8.82199	0.57050
z	5.33260	-4.48986	0.84274
μ [Debye]			3.96701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01447523	Eh
Final Single Point Energy	-1165.04587593
CPCM Dielectric	-0.03930106	Eh
Nuclear Repulsion	2420.98664336	Eh
Dispersion correction	-0.031400697	Eh

Report data

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