pefurazoate_CONF435_gas

Title:	pefurazoate_CONF435_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435560
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF435_gas
O	0.109069	-2.579409	0.726601
O	-2.904236	2.455547	-1.116307
O	0.298436	-0.704647	1.933918
O	1.544181	0.068622	-0.745027
N	-0.550221	0.766740	-0.237197
N	1.115561	2.289204	-0.913082
N	1.124555	4.312630	-1.793306
C	-0.954828	-0.627795	-0.110286
C	-1.056708	-1.359613	-1.448388
C	-1.306380	1.724691	0.567908
C	-0.089030	-1.292702	0.960872
C	0.741257	0.960349	-0.619731
C	-1.975595	-0.646292	-2.429833
C	-2.702109	1.894100	0.093317
C	0.967105	-3.298899	1.617009
C	2.426527	-3.109127	1.245931
C	-3.893755	1.567123	0.649615
C	3.371586	-3.833162	2.209847
C	2.396346	2.774632	-0.768601
C	0.399965	3.267448	-1.556280
C	-4.896837	1.956480	-0.287704
C	-4.231822	2.485833	-1.338236
C	2.368742	4.023633	-1.297805
C	3.202238	-5.320770	2.219553
C	4.071261	-6.181381	1.706594
H	-1.969878	-0.601989	0.304085
H	-0.069575	-1.503237	-1.886011
H	-1.450992	-2.357080	-1.249812
H	-0.782747	2.679605	0.589407
H	-1.337228	1.374271	1.602583
H	-1.592973	0.333207	-2.712986
H	-2.078975	-1.231840	-3.342992
H	-2.976257	-0.503714	-2.016598
H	0.664760	-4.340354	1.508817
H	0.785226	-2.995067	2.650575
H	2.666854	-2.044581	1.249550
H	2.595009	-3.471294	0.229493
H	-4.040814	1.108057	1.613746
H	3.221009	-3.439401	3.220566
H	4.399585	-3.587631	1.935616
H	3.176594	2.195994	-0.307190
H	-0.630541	3.135921	-1.844802
H	-5.964259	1.854599	-0.188874
H	-4.554711	2.910865	-2.273847
H	3.176463	4.735232	-1.353530
H	2.295792	-5.710185	2.674976
H	3.895991	-7.248328	1.726282
H	4.994480	-5.850341	1.246122

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	C11	1.322778
O1	C15	1.430636
O2	C22	1.346349
O2	C14	1.348803
O3	C11	1.201148
O4	C12	1.206467
N5	C8	1.457581
N5	C10	1.462067
N5	C12	1.360784
N6	C19	1.377289
N6	C20	1.372131
N6	C12	1.411387
N7	C23	1.370052
N7	C20	1.293684
C8	H26	1.096675
C8	C11	1.529407
C8	C9	1.528546
C9	H28	1.090795
C9	H27	1.089299
C9	C13	1.521977
C10	H30	1.092839
C10	H29	1.089272
C10	C14	1.483912
C13	H31	1.089033
C13	H33	1.091978
C13	H32	1.089685
C14	C17	1.355139
C15	C16	1.517770
C15	H34	1.089838
C15	H35	1.092544
C16	H36	1.091342
C16	H37	1.092107
C16	C18	1.531828
C17	H38	1.077922
C17	C21	1.427004
C18	H39	1.095114
C18	H40	1.091911
C18	C24	1.497248
C19	H41	1.075411
C19	C23	1.356769
C20	H42	1.078187
C21	H43	1.076818
C21	C22	1.351324
C22	H44	1.077162
C23	H45	1.077911
C24	H46	1.086600
C24	C25	1.326265
C25	H47	1.081426
C25	H48	1.083492

Total SCF energy

	Value	Units
Total Energy	-1165.00036148	Eh
Nuclear Repulsion	2263.99522088	Eh
Electronic Energy	-3428.99558235	Eh
One Electron Energy	-6084.55731514	Eh
Two Electron Energy	2655.56173278	Eh
Potential Energy	-2325.08035930	Eh
Kinetic Energy	1160.07999782	Eh
Virial Ratio	2.00424140
Dispersion correction	-0.025668633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.21158	-5.48225	-1.27067
y	-23.38964	22.34168	-1.04795
z	3.66751	-3.16983	0.49768
μ [Debye]			4.37344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.00036148	Eh
Final Single Point Energy	-1165.02603011
Nuclear Repulsion	2263.99522088	Eh
Dispersion correction	-0.025668633	Eh

Report data

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