pefurazoate_CONF561_gas

Title:	pefurazoate_CONF561_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211159
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_CONF561_gas
O	0.304737	-0.794384	1.187800
O	-2.524022	-0.975341	-0.115452
O	-0.653139	-0.116887	3.092244
O	-0.100891	2.350992	-2.038314
N	-0.384107	1.577218	0.066875
N	1.762649	2.100628	-0.769077
N	3.791905	2.932914	-1.006073
C	0.034558	1.526502	1.457767
C	-0.632008	2.594771	2.324935
C	-1.797784	1.335165	-0.224178
C	-0.164831	0.121235	2.024700
C	0.362584	2.019848	-0.974659
C	-0.423218	3.997340	1.774969
C	-2.055826	0.028901	-0.889834
C	0.138962	-2.173160	1.527995
C	0.577985	-2.993923	0.334651
C	-1.917617	-0.402447	-2.167096
C	0.291025	-4.480321	0.546559
C	2.633672	1.165646	-0.247692
C	2.532025	3.132002	-1.229633
C	-2.321916	-1.769955	-2.173111
C	-2.682361	-2.056581	-0.901403
C	3.870207	1.706438	-0.406035
C	0.753784	-5.305157	-0.611340
C	-0.038912	-6.004534	-1.411232
H	1.109063	1.721310	1.495000
H	-1.697088	2.391591	2.454262
H	-0.202131	2.520795	3.324894
H	-2.181300	2.144997	-0.843819
H	-2.349253	1.371914	0.715239
H	0.635691	4.220491	1.631691
H	-0.924733	4.144404	0.817912
H	-0.821459	4.740410	2.464726
H	-0.907698	-2.365446	1.774025
H	0.732480	-2.410121	2.415661
H	1.646363	-2.844323	0.152459
H	0.053392	-2.651565	-0.559980
H	-1.566961	0.184001	-2.999536
H	-0.781238	-4.630879	0.701723
H	0.788185	-4.823939	1.460455
H	2.303443	0.214312	0.130050
H	2.097153	3.996719	-1.705589
H	-2.344970	-2.442745	-3.014034
H	-3.064626	-2.946148	-0.428579
H	4.817920	1.273256	-0.128917
H	1.823452	-5.300067	-0.802242
H	0.352014	-6.572933	-2.243939
H	-1.111730	-6.037820	-1.263280

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	1.429768
O1	C11	1.326369
O2	C14	1.351805
O2	C22	1.346057
O3	C11	1.197830
O4	C12	1.206577
N5	C10	1.463484
N5	C8	1.453421
N5	C12	1.355825
N6	C12	1.417382
N6	C19	1.380114
N6	C20	1.366669
N7	C23	1.367633
N7	C20	1.294957
C8	C9	1.528885
C8	C11	1.528380
C8	H26	1.092656
C9	C13	1.520939
C9	H27	1.091972
C9	H28	1.090956
C10	C14	1.488627
C10	H30	1.089942
C10	H29	1.089434
C13	H31	1.091610
C13	H32	1.090460
C13	H33	1.089272
C14	C17	1.355198
C15	C16	1.513428
C15	H35	1.093785
C15	H34	1.092246
C16	C18	1.528604
C16	H36	1.094078
C16	H37	1.092141
C17	C21	1.426034
C17	H38	1.076957
C18	C24	1.495069
C18	H40	1.095649
C18	H39	1.093843
C19	C23	1.358877
C19	H41	1.075535
C20	H42	1.078602
C21	C22	1.352522
C21	H43	1.077186
C22	H44	1.077506
C23	H45	1.078240
C24	C25	1.325640
C24	H46	1.086581
C25	H48	1.083483
C25	H47	1.081342

Total SCF energy

	Value	Units
Total Energy	-1164.99800828	Eh
Nuclear Repulsion	2341.55078871	Eh
Electronic Energy	-3506.54879699	Eh
One Electron Energy	-6238.88704572	Eh
Two Electron Energy	2732.33824872	Eh
Potential Energy	-2325.07950276	Eh
Kinetic Energy	1160.08149448	Eh
Virial Ratio	2.00423808
Dispersion correction	-0.028348787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.33603	1.54012	-0.79592
y	-12.87512	11.82002	-1.05510
z	5.18122	-4.56516	0.61605
μ [Debye]			3.70635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99800828	Eh
Final Single Point Energy	-1165.02635707
Nuclear Repulsion	2341.55078871	Eh
Dispersion correction	-0.028348787	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License