pefurazoate_CONF418_water

Title:	pefurazoate_CONF418_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210903
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_CONF418_water
O	-0.064778	-1.064251	1.205646
O	-1.714415	-0.444931	-1.839491
O	-1.528825	-0.401372	2.756769
O	0.082089	2.542987	-1.814247
N	-0.522187	1.493809	0.107656
N	1.736741	1.908259	-0.404112
N	3.707715	1.039805	0.058798
C	-0.267200	1.253616	1.525345
C	-0.881946	2.324634	2.421941
C	-1.922367	1.434514	-0.314529
C	-0.715178	-0.156018	1.902130
C	0.368229	2.010762	-0.762274
C	-0.413367	3.720690	2.044007
C	-2.329246	0.076912	-0.752075
C	-0.321517	-2.455394	1.463653
C	0.744910	-3.263490	0.762106
C	-3.256195	-0.792274	-0.284375
C	0.712511	-3.164068	-0.763184
C	2.657516	2.915640	-0.585090
C	2.434583	0.798159	-0.026178
C	-3.210065	-1.931113	-1.145965
C	-2.253967	-1.665373	-2.063404
C	3.857173	2.362763	-0.275947
C	1.850530	-3.906922	-1.385265
C	1.729685	-4.960495	-2.184022
H	0.809034	1.280450	1.699328
H	-1.972399	2.279640	2.416219
H	-0.575453	2.101774	3.445159
H	-2.092730	2.166726	-1.102393
H	-2.563061	1.732625	0.514171
H	0.676470	3.789380	2.023397
H	-0.787939	4.034347	1.068379
H	-0.770799	4.448620	2.771441
H	-1.320233	-2.706117	1.098620
H	-0.289738	-2.641361	2.538179
H	0.599024	-4.305189	1.057126
H	1.728164	-2.973865	1.144724
H	-3.895939	-0.641538	0.570238
H	0.763215	-2.114130	-1.068589
H	-0.239424	-3.551339	-1.134580
H	2.376589	3.910557	-0.885358
H	1.961678	-0.155114	0.144946
H	-3.806404	-2.826426	-1.081972
H	-1.867030	-2.218847	-2.903468
H	4.821574	2.843792	-0.273011
H	2.845355	-3.544481	-1.138360
H	2.596756	-5.461022	-2.595848
H	0.760704	-5.363067	-2.456924

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	1.437971
O1	C11	1.316434
O2	C14	1.353813
O2	C22	1.353045
O3	C11	1.205250
O4	C12	1.213172
N5	C10	1.463646
N5	C8	1.460326
N5	C12	1.347909
N6	C12	1.418313
N6	C19	1.376734
N6	C20	1.364602
N7	C23	1.372811
N7	C20	1.298645
C8	C11	1.526342
C8	C9	1.526066
C8	H26	1.090536
C9	C13	1.520320
C9	H27	1.091396
C9	H28	1.091137
C10	C14	1.483267
C10	H30	1.089083
C10	H29	1.088985
C13	H31	1.092194
C13	H32	1.091116
C13	H33	1.089403
C14	C17	1.354054
C15	C16	1.510779
C15	H34	1.092495
C15	H35	1.090963
C16	C18	1.528870
C16	H37	1.094106
C16	H36	1.092454
C17	C21	1.428783
C17	H38	1.078127
C18	C24	1.494625
C18	H39	1.094629
C18	H40	1.092746
C19	C23	1.356621
C19	H41	1.076541
C20	H42	1.077800
C21	C22	1.351457
C21	H43	1.077637
C22	H44	1.077850
C23	H45	1.077714
C24	C25	1.327642
C24	H46	1.087199
C25	H48	1.084188
C25	H47	1.082562

Solvation input


CPCM Dielectric	-0.04192656Eh
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	-1165.01635292	Eh
Nuclear Repulsion	2377.12782576	Eh
Electronic Energy	-3542.14417868	Eh
One Electron Energy	-6310.35719795	Eh
Two Electron Energy	2768.21301927	Eh
Potential Energy	-2325.05518754	Eh
Kinetic Energy	1160.03883462	Eh
Virial Ratio	2.00429082
Dispersion correction	-0.029604114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40403	-0.89500	-1.29903
y	-9.11189	8.67809	-0.43381
z	5.34085	-4.15976	1.18110
μ [Debye]			4.59683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01635292	Eh
Final Single Point Energy	-1165.04595703
CPCM Dielectric	-0.04192656	Eh
Nuclear Repulsion	2377.12782576	Eh
Dispersion correction	-0.029604114	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License