pefurazoate_CONF213_water

Title:	pefurazoate_CONF213_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210925
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_CONF213_water
O	0.216337	-0.693107	0.708500
O	-3.569404	0.236784	0.056234
O	-1.394371	-0.540981	2.250192
O	0.428132	1.042687	-2.161895
N	-0.543763	1.758036	-0.226687
N	1.790277	1.691007	-0.477923
N	3.922652	1.315686	-0.072981
C	-0.509564	1.473497	1.212559
C	-1.504300	2.294163	2.020010
C	-1.862191	1.703866	-0.861868
C	-0.649862	-0.031103	1.452027
C	0.510268	1.451408	-1.024572
C	-1.296894	3.791670	1.862868
C	-2.519373	0.368342	-0.794126
C	0.226760	-2.126143	0.757238
C	1.229775	-2.605552	-0.267286
C	-2.275284	-0.821888	-1.397405
C	1.284683	-4.132079	-0.307081
C	2.219410	2.723296	0.329343
C	2.865389	0.881394	-0.689344
C	-3.230071	-1.744430	-0.876363
C	-3.985148	-1.045099	0.001718
C	3.532299	2.472267	0.558002
C	2.246312	-4.626169	-1.339142
C	3.318260	-5.367850	-1.087339
H	0.481496	1.725026	1.595307
H	-2.534390	2.025162	1.783749
H	-1.358195	2.024552	3.066578
H	-1.752004	2.020052	-1.896274
H	-2.498605	2.450775	-0.388859
H	-1.986593	4.335495	2.507537
H	-0.285554	4.087127	2.146939
H	-1.469908	4.135828	0.842741
H	-0.772949	-2.506971	0.535041
H	0.502382	-2.455534	1.761695
H	2.220628	-2.211596	-0.025673
H	0.958722	-2.218415	-1.254183
H	-1.501778	-1.021779	-2.120715
H	0.285146	-4.518171	-0.533300
H	1.559131	-4.522289	0.676366
H	1.587007	3.544765	0.620072
H	2.805146	-0.011077	-1.291175
H	-3.337485	-2.787399	-1.125812
H	-4.822622	-1.309572	0.626726
H	4.221364	3.065965	1.136303
H	2.034346	-4.335684	-2.364893
H	3.979403	-5.695319	-1.879474
H	3.570864	-5.684207	-0.081510

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	1.433902
O1	C11	1.319614
O2	C14	1.357566
O2	C22	1.348718
O3	C11	1.204714
O4	C12	1.211323
N5	C8	1.467502
N5	C10	1.464460
N5	C12	1.357064
N6	C12	1.412323
N6	C19	1.378932
N6	C20	1.362365
N7	C23	1.374116
N7	C20	1.298583
C8	C11	1.529984
C8	C9	1.521502
C8	H26	1.091770
C9	C13	1.519947
C9	H28	1.090569
C9	H27	1.090535
C10	C14	1.490001
C10	H30	1.089327
C10	H29	1.087249
C13	H32	1.091238
C13	H33	1.090430
C13	H31	1.089508
C14	C17	1.356530
C15	C16	1.511794
C15	H34	1.092621
C15	H35	1.092428
C16	C18	1.528032
C16	H37	1.094217
C16	H36	1.093329
C17	C21	1.426249
C17	H38	1.077704
C18	C24	1.494659
C18	H39	1.095133
C18	H40	1.093048
C19	C23	1.356089
C19	H41	1.076693
C20	H42	1.078116
C21	C22	1.352860
C21	H43	1.077751
C22	H44	1.077935
C23	H45	1.077831
C24	C25	1.327617
C24	H46	1.086957
C25	H48	1.084243
C25	H47	1.082508

Solvation input


CPCM Dielectric	-0.04100254Eh
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	-1165.01584359	Eh
Nuclear Repulsion	2373.39956540	Eh
Electronic Energy	-3538.41540899	Eh
One Electron Energy	-6303.15906588	Eh
Two Electron Energy	2764.74365689	Eh
Potential Energy	-2325.05225414	Eh
Kinetic Energy	1160.03641055	Eh
Virial Ratio	2.00429248
Dispersion correction	-0.029321461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.70838	-3.13804	-1.42966
y	-8.81154	9.29118	0.47964
z	3.96994	-3.28793	0.68201
μ [Debye]			4.20676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.01584359	Eh
Final Single Point Energy	-1165.04516506
CPCM Dielectric	-0.04100254	Eh
Nuclear Repulsion	2373.3995654	Eh
Dispersion correction	-0.029321461	Eh

Report data

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