pefurazoate_CONF480_gas

Title:	pefurazoate_CONF480_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211175
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_CONF480_gas
O	1.512735	-1.906164	1.065421
O	-3.071143	-0.365077	0.095103
O	1.688053	-1.359121	-1.093898
O	-0.459284	2.611932	-1.978837
N	0.029380	0.785453	-0.734182
N	1.572696	2.547733	-0.969224
N	3.056757	4.127990	-0.566964
C	0.690726	0.220512	0.426664
C	-0.203854	0.153662	1.669310
C	-1.128787	0.087211	-1.290946
C	1.342604	-1.104931	0.027215
C	0.301031	2.000667	-1.269661
C	-0.758565	1.515626	2.059393
C	-2.461869	0.493104	-0.757907
C	2.054502	-3.211838	0.838045
C	1.628196	-4.096989	1.989436
C	-3.254991	1.575003	-0.954432
C	0.108783	-4.184715	2.166045
C	2.813404	1.948810	-1.051371
C	1.794666	3.867427	-0.696086
C	-4.420920	1.369807	-0.160331
C	-4.250280	0.176526	0.451634
C	3.702892	2.944330	-0.797792
C	-0.597258	-4.612575	0.919001
C	-1.516349	-3.898738	0.281617
H	1.523362	0.878472	0.691866
H	-1.015489	-0.561484	1.530302
H	0.400879	-0.233512	2.489834
H	-0.988654	-0.982733	-1.130308
H	-1.114839	0.233271	-2.370364
H	-1.437922	1.920415	1.310141
H	-1.313476	1.443717	2.994133
H	0.042461	2.242094	2.211905
H	3.143242	-3.142980	0.774491
H	1.689074	-3.603753	-0.112383
H	2.084207	-3.753582	2.921024
H	2.038463	-5.092807	1.797841
H	-3.028220	2.417333	-1.584607
H	-0.286049	-3.224947	2.504921
H	-0.099211	-4.901582	2.966001
H	2.939163	0.915433	-1.326263
H	0.983294	4.570940	-0.594886
H	-5.271469	2.023713	-0.064618
H	-4.859552	-0.396138	1.130831
H	4.778805	2.875809	-0.781446
H	-0.314992	-5.582760	0.517109
H	-1.993517	-4.262437	-0.618207
H	-1.841289	-2.929700	0.641918

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	1.431781
O1	C11	1.322418
O2	C14	1.354738
O2	C22	1.345664
O3	C11	1.200351
O4	C12	1.206091
N5	C10	1.462491
N5	C8	1.450552
N5	C12	1.355462
N6	C12	1.416572
N6	C19	1.380150
N6	C20	1.365821
N7	C23	1.368146
N7	C20	1.295160
C8	C9	1.532616
C8	C11	1.530132
C8	H26	1.093858
C9	C13	1.521452
C9	H27	1.090646
C9	H28	1.090351
C10	C14	1.491974
C10	H29	1.090973
C10	H30	1.089344
C13	H33	1.092089
C13	H32	1.089420
C13	H31	1.089385
C14	C17	1.355791
C15	C16	1.513582
C15	H34	1.092765
C15	H35	1.091077
C16	C18	1.532156
C16	H37	1.093929
C16	H36	1.092580
C17	C21	1.425515
C17	H38	1.076134
C18	C24	1.495552
C18	H40	1.094116
C18	H39	1.091734
C19	C23	1.358879
C19	H41	1.076684
C20	H42	1.078655
C21	C22	1.351865
C21	H43	1.077120
C22	H44	1.077249
C23	H45	1.078217
C24	C25	1.326857
C24	H46	1.087405
C25	H48	1.083715
C25	H47	1.081503

Total SCF energy

	Value	Units
Total Energy	-1164.99954663	Eh
Nuclear Repulsion	2334.06790508	Eh
Electronic Energy	-3499.06745171	Eh
One Electron Energy	-6224.30751933	Eh
Two Electron Energy	2725.24006762	Eh
Potential Energy	-2325.07162993	Eh
Kinetic Energy	1160.07208330	Eh
Virial Ratio	2.00424755
Dispersion correction	-0.028894680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.05909	3.48095	-0.57813
y	-18.67576	16.59976	-2.07600
z	14.88351	-13.42358	1.45993
μ [Debye]			6.61621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99954663	Eh
Final Single Point Energy	-1165.02844131
Nuclear Repulsion	2334.06790508	Eh
Dispersion correction	-0.028894680	Eh

Report data

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