pefurazoate_CONF828_gas

Title:	pefurazoate_CONF828_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435508
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_CONF828_gas
O	0.626495	-1.786709	0.384608
O	-2.509433	0.115918	-1.493697
O	0.311736	-0.802540	-1.593050
O	-0.382062	3.856076	-0.473118
N	-0.177748	1.609984	-0.173356
N	1.515608	2.867276	-1.216313
N	3.430636	3.750371	-1.862587
C	0.722173	0.584593	0.335010
C	0.702923	0.488610	1.864388
C	-1.576604	1.523904	0.240713
C	0.501038	-0.735489	-0.410075
C	0.249876	2.836843	-0.592767
C	1.011841	1.823055	2.528075
C	-2.215726	0.256323	-0.187409
C	0.448270	-3.082767	-0.195083
C	0.482621	-4.100724	0.923405
C	-2.580106	-0.862112	0.488432
C	-0.642742	-3.930953	1.944915
C	2.076452	1.973433	-2.108022
C	2.378161	3.926546	-1.131057
C	-3.125692	-1.754495	-0.480740
C	-3.046046	-1.100869	-1.663383
C	3.249379	2.543850	-2.485533
C	-0.637972	-5.020264	2.968967
C	-0.444545	-4.841164	4.268447
H	1.739914	0.878899	0.062684
H	-0.249978	0.093766	2.223617
H	1.455201	-0.241545	2.163688
H	-2.103053	2.376643	-0.184834
H	-1.674027	1.615553	1.325895
H	1.965895	2.226151	2.183077
H	0.249540	2.578447	2.335258
H	1.082365	1.704615	3.608755
H	1.242169	-3.272548	-0.921678
H	-0.505747	-3.115235	-0.727299
H	1.450001	-4.071142	1.431024
H	0.412135	-5.089729	0.460849
H	-2.472405	-1.033191	1.547253
H	-1.602506	-3.932271	1.415629
H	-0.558602	-2.960141	2.437530
H	1.576652	1.069289	-2.410666
H	2.169594	4.780506	-0.506194
H	-3.528952	-2.739625	-0.315921
H	-3.329827	-1.367392	-2.667753
H	3.972769	2.156159	-3.184726
H	-0.791456	-6.029348	2.595266
H	-0.440182	-5.670268	4.962654
H	-0.282306	-3.856266	4.689719

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	1.323754
O1	C15	1.430934
O2	C22	1.340641
O2	C14	1.346241
O3	C11	1.199900
O4	C12	1.205196
N5	C12	1.365266
N5	C10	1.461390
N5	C8	1.455926
N6	C12	1.411316
N6	C20	1.368693
N6	C19	1.381538
N7	C23	1.369894
N7	C20	1.293784
C8	H26	1.093880
C8	C11	1.531884
C8	C9	1.532508
C9	H28	1.090243
C9	C13	1.522056
C9	H27	1.092231
C10	H30	1.093394
C10	H29	1.088762
C10	C14	1.482743
C13	H31	1.091663
C13	H33	1.089436
C13	H32	1.090366
C14	C17	1.356625
C15	H34	1.092810
C15	C16	1.512756
C15	H35	1.092912
C16	H37	1.094101
C16	H36	1.092875
C16	C18	1.529296
C17	H38	1.077947
C17	C21	1.425940
C18	H40	1.091891
C18	H39	1.096035
C18	C24	1.495093
C19	C23	1.357810
C19	H41	1.076508
C20	H42	1.078518
C21	C22	1.353593
C21	H43	1.077156
C22	H44	1.077184
C23	H45	1.078178
C24	C25	1.325948
C24	H46	1.086950
C25	H48	1.083428
C25	H47	1.081368

Total SCF energy

	Value	Units
Total Energy	-1164.99830816	Eh
Nuclear Repulsion	2333.28284864	Eh
Electronic Energy	-3498.28115680	Eh
One Electron Energy	-6222.49143754	Eh
Two Electron Energy	2724.21028074	Eh
Potential Energy	-2325.07749568	Eh
Kinetic Energy	1160.07918752	Eh
Virial Ratio	2.00424033
Dispersion correction	-0.028446486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58343	-0.11535	-0.69879
y	-22.32486	19.93075	-2.39412
z	20.93371	-19.63355	1.30016
μ [Debye]			7.14897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99830816	Eh
Final Single Point Energy	-1165.02675465
Nuclear Repulsion	2333.28284864	Eh
Dispersion correction	-0.028446486	Eh

Report data

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