pefurazoate_CONF401_gas

Title:	pefurazoate_CONF401_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211204
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_CONF401_gas
O	-0.143152	-1.193013	1.242259
O	-1.689339	-0.324010	-1.948654
O	-1.754946	-0.517802	2.638331
O	0.056754	2.753193	-1.565567
N	-0.544984	1.436793	0.189007
N	1.719891	1.856904	-0.315841
N	3.649467	0.838591	0.020062
C	-0.316449	1.124222	1.595419
C	-0.906516	2.165607	2.545024
C	-1.932055	1.403208	-0.265263
C	-0.842638	-0.280121	1.897748
C	0.353460	2.063817	-0.624579
C	-0.388140	3.568432	2.267050
C	-2.321885	0.085838	-0.831761
C	-0.523503	-2.568893	1.364040
C	0.545926	-3.400925	0.690799
C	-3.258988	-0.824338	-0.470909
C	0.675499	-3.153327	-0.813178
C	2.704210	2.791344	-0.548739
C	2.363883	0.689334	0.007613
C	-3.197231	-1.866946	-1.443970
C	-2.223382	-1.504413	-2.309879
C	3.875684	2.147472	-0.313878
C	1.770725	-3.972738	-1.417402
C	2.893963	-3.475428	-1.917240
H	0.760249	1.105445	1.769080
H	-1.997365	2.151117	2.519641
H	-0.639142	1.867908	3.561098
H	-2.080558	2.195306	-0.999018
H	-2.596706	1.623693	0.570366
H	-0.727639	3.951667	1.304301
H	-0.740589	4.262074	3.029502
H	0.702932	3.605566	2.272852
H	-1.499073	-2.710211	0.891195
H	-0.616779	-2.834766	2.419212
H	0.301993	-4.452282	0.869385
H	1.508334	-3.226426	1.179309
H	-3.909047	-0.763023	0.386382
H	0.859815	-2.095495	-1.011139
H	-0.279695	-3.392709	-1.292070
H	2.476097	3.798054	-0.850941
H	1.832160	-0.229166	0.197166
H	-3.798780	-2.759333	-1.489700
H	-1.817593	-1.966050	-3.194820
H	4.873861	2.550751	-0.368864
H	1.625670	-5.050045	-1.414146
H	3.666160	-4.113748	-2.324598
H	3.089391	-2.409362	-1.931712

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	1.432670
O1	C11	1.323752
O2	C14	1.347420
O2	C22	1.345004
O3	C11	1.198858
O4	C12	1.203633
N5	C10	1.459950
N5	C8	1.458740
N5	C12	1.364655
N6	C12	1.416074
N6	C19	1.377063
N6	C20	1.372067
N7	C23	1.369620
N7	C20	1.294279
C8	C11	1.529855
C8	C9	1.527878
C8	H26	1.090775
C9	C13	1.521151
C9	H28	1.092026
C9	H27	1.091240
C10	C14	1.486052
C10	H30	1.090252
C10	H29	1.089894
C13	H33	1.091719
C13	H31	1.090419
C13	H32	1.089354
C14	C17	1.355285
C15	C16	1.513013
C15	H34	1.093293
C15	H35	1.092143
C16	C18	1.529719
C16	H36	1.093960
C16	H37	1.093307
C17	C21	1.427478
C17	H38	1.077629
C18	C24	1.495340
C18	H40	1.095005
C18	H39	1.091865
C19	C23	1.357233
C19	H41	1.075559
C20	H42	1.078101
C21	C22	1.352631
C21	H43	1.077175
C22	H44	1.077448
C23	H45	1.077968
C24	C25	1.326205
C24	H46	1.087034
C25	H48	1.083927
C25	H47	1.081518

Total SCF energy

	Value	Units
Total Energy	-1164.99837843	Eh
Nuclear Repulsion	2384.64463955	Eh
Electronic Energy	-3549.64301798	Eh
One Electron Energy	-6325.37096412	Eh
Two Electron Energy	2775.72794614	Eh
Potential Energy	-2325.07821218	Eh
Kinetic Energy	1160.07983375	Eh
Virial Ratio	2.00423983
Dispersion correction	-0.029739519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.69647	-1.64678	-0.95031
y	-8.32445	7.86137	-0.46307
z	5.50553	-4.90641	0.59912
μ [Debye]			3.08853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99837843	Eh
Final Single Point Energy	-1165.02811795
Nuclear Repulsion	2384.64463955	Eh
Dispersion correction	-0.029739519	Eh

Report data

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