pefurazoate_CONF926_gas

Title:	pefurazoate_CONF926_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211089
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_CONF926_gas
O	0.351739	-0.845021	0.782610
O	-1.756160	-0.384238	-1.931536
O	-0.947563	-0.257987	2.504792
O	-0.466605	2.958512	-2.084955
N	-0.524329	1.674642	-0.207414
N	1.515274	2.334419	-1.183111
N	3.555778	3.081923	-1.564189
C	0.042604	1.462666	1.120317
C	-0.431388	2.501803	2.136786
C	-1.957569	1.445637	-0.356021
C	-0.256402	0.030990	1.568416
C	0.100191	2.357921	-1.208898
C	0.410399	2.507970	3.405818
C	-2.272059	0.051405	-0.766099
C	0.107586	-2.237281	1.011556
C	0.776483	-3.007620	-0.105989
C	-3.031989	-0.919901	-0.204521
C	0.471504	-4.503821	-0.017049
C	2.370954	1.275847	-0.950753
C	2.297744	3.386429	-1.571919
C	-2.977687	-2.033610	-1.096243
C	-2.184537	-1.645473	-2.121014
C	3.614344	1.766528	-1.190531
C	1.020283	-5.139457	1.221220
C	0.297336	-5.734348	2.160378
H	1.127468	1.553401	1.047142
H	-0.365516	3.481432	1.657243
H	-1.479747	2.346116	2.396368
H	-2.351211	2.157588	-1.081281
H	-2.465849	1.648892	0.587041
H	0.086507	3.306158	4.072560
H	0.327331	1.572078	3.954866
H	1.464569	2.680059	3.181863
H	-0.968885	-2.423575	1.014643
H	0.497627	-2.525147	1.990419
H	1.858416	-2.846442	-0.079406
H	0.421194	-2.626542	-1.066127
H	-3.557932	-0.854845	0.733731
H	0.901846	-4.994575	-0.894869
H	-0.609163	-4.663164	-0.072941
H	2.019579	0.295436	-0.681783
H	1.874490	4.343279	-1.833305
H	-3.466490	-2.987327	-0.987024
H	-1.858213	-2.135607	-3.023345
H	4.553125	1.240276	-1.124034
H	2.099713	-5.089516	1.340982
H	0.754378	-6.178175	3.034114
H	-0.780684	-5.811626	2.085637

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	1.431927
O1	C11	1.324659
O2	C14	1.346915
O2	C22	1.345408
O3	C11	1.199171
O4	C12	1.203928
N5	C8	1.459183
N5	C10	1.459008
N5	C12	1.363769
N6	C12	1.415513
N6	C19	1.380852
N6	C20	1.367536
N7	C23	1.368691
N7	C20	1.294385
C8	C11	1.529671
C8	C9	1.528948
C8	H26	1.091108
C9	C13	1.522854
C9	H27	1.092691
C9	H28	1.091182
C10	C14	1.486927
C10	H30	1.090425
C10	H29	1.089876
C13	H33	1.091350
C13	H31	1.089291
C13	H32	1.088232
C14	C17	1.355101
C15	C16	1.513193
C15	H34	1.092476
C15	H35	1.092324
C16	C18	1.529555
C16	H36	1.094196
C16	H37	1.092390
C17	C21	1.427748
C17	H38	1.077574
C18	C24	1.496162
C18	H39	1.093893
C18	H40	1.093780
C19	C23	1.358043
C19	H41	1.075646
C20	H42	1.078438
C21	C22	1.352735
C21	H43	1.077234
C22	H44	1.077460
C23	H45	1.078273
C24	C25	1.326109
C24	H46	1.087201
C25	H48	1.083368
C25	H47	1.081335

Total SCF energy

	Value	Units
Total Energy	-1164.99769941	Eh
Nuclear Repulsion	2338.95684965	Eh
Electronic Energy	-3503.95454906	Eh
One Electron Energy	-6233.79950179	Eh
Two Electron Energy	2729.84495273	Eh
Potential Energy	-2325.08022189	Eh
Kinetic Energy	1160.08252248	Eh
Virial Ratio	2.00423692
Dispersion correction	-0.027853490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09650	-0.83450	-0.73799
y	-17.48822	15.98571	-1.50251
z	15.23382	-14.36001	0.87381
μ [Debye]			4.79970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99769941	Eh
Final Single Point Energy	-1165.0255529
Nuclear Repulsion	2338.95684965	Eh
Dispersion correction	-0.027853490	Eh

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