pefurazoate_CONF192_water

Title:	pefurazoate_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210933
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_CONF192_water
O	0.318961	-0.656421	0.802622
O	-3.473322	0.158616	0.151026
O	-1.266328	-0.475000	2.367453
O	0.488636	0.980826	-2.126752
N	-0.492854	1.740397	-0.212806
N	1.841011	1.719357	-0.471594
N	3.982451	1.406980	-0.060810
C	-0.443958	1.513958	1.236119
C	-1.455152	2.340697	2.016800
C	-1.812382	1.632320	-0.839149
C	-0.545749	0.017582	1.536635
C	0.564833	1.431330	-1.004657
C	-1.288376	3.835683	1.799209
C	-2.438960	0.285956	-0.719117
C	0.340113	-2.087991	0.888242
C	1.237820	-2.595870	-0.217183
C	-2.176936	-0.917242	-1.288036
C	1.282696	-4.123334	-0.223551
C	2.250051	2.792170	0.291917
C	2.932803	0.925636	-0.655042
C	-3.103042	-1.843598	-0.723818
C	-3.861321	-1.133100	0.142543
C	3.568748	2.578586	0.525814
C	2.194066	-4.648505	-1.285447
C	1.819027	-5.429527	-2.291365
H	0.542402	1.805588	1.602818
H	-2.479201	2.035417	1.799194
H	-1.296094	2.117382	3.072328
H	-1.712133	1.911338	-1.885250
H	-2.464155	2.381997	-0.391838
H	-1.990133	4.385686	2.425444
H	-0.284325	4.168886	2.066883
H	-1.474126	4.135667	0.767444
H	-0.674583	-2.476059	0.775860
H	0.714717	-2.388355	1.869608
H	2.248535	-2.200111	-0.082798
H	0.873692	-2.233068	-1.182418
H	-1.410299	-1.122193	-2.017138
H	0.276547	-4.527591	-0.362263
H	1.632064	-4.471449	0.754160
H	1.600874	3.610704	0.552105
H	2.889995	0.008332	-1.219956
H	-3.190143	-2.896243	-0.938010
H	-4.683730	-1.395815	0.788020
H	4.246547	3.209827	1.077004
H	3.235808	-4.347551	-1.210556
H	2.526808	-5.776253	-3.033344
H	0.791662	-5.754878	-2.409940

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	1.434284
O1	C11	1.319386
O2	C14	1.357670
O2	C22	1.348757
O3	C11	1.205043
O4	C12	1.211551
N5	C8	1.467327
N5	C10	1.464630
N5	C12	1.356927
N6	C12	1.412709
N6	C19	1.378837
N6	C20	1.362225
N7	C23	1.374023
N7	C20	1.298678
C8	C11	1.529645
C8	C9	1.521668
C8	H26	1.091981
C9	C13	1.519916
C9	H28	1.090554
C9	H27	1.090516
C10	C14	1.489867
C10	H30	1.089454
C10	H29	1.087303
C13	H32	1.091234
C13	H33	1.090428
C13	H31	1.089558
C14	C17	1.356470
C15	C16	1.511881
C15	H35	1.092532
C15	H34	1.092170
C16	C18	1.528136
C16	H36	1.093723
C16	H37	1.093569
C17	C21	1.426236
C17	H38	1.077649
C18	C24	1.494665
C18	H40	1.095062
C18	H39	1.093161
C19	C23	1.356203
C19	H41	1.076627
C20	H42	1.078150
C21	C22	1.352914
C21	H43	1.077741
C22	H44	1.077969
C23	H45	1.077816
C24	C25	1.327600
C24	H46	1.086926
C25	H48	1.084155
C25	H47	1.082454

Solvation input


CPCM Dielectric	-0.04108048Eh
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	-1165.01583327	Eh
Nuclear Repulsion	2377.88741926	Eh
Electronic Energy	-3542.90325254	Eh
One Electron Energy	-6312.13899644	Eh
Two Electron Energy	2769.23574391	Eh
Potential Energy	-2325.05071268	Eh
Kinetic Energy	1160.03487940	Eh
Virial Ratio	2.00429380
Dispersion correction	-0.029485504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13063	-1.18395	-1.31458
y	-8.76079	9.23996	0.47917
z	2.54513	-1.77331	0.77182
μ [Debye]			4.06167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01583327	Eh
Final Single Point Energy	-1165.04531878
CPCM Dielectric	-0.04108048	Eh
Nuclear Repulsion	2377.88741926	Eh
Dispersion correction	-0.029485504	Eh

Report data

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