pefurazoate_CONF438_gas

Title:	pefurazoate_CONF438_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211191
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_CONF438_gas
O	-0.230740	-1.207223	-0.709695
O	1.171362	-0.059963	1.758650
O	-1.643012	-1.068900	-2.442265
O	0.787750	1.114771	-2.129404
N	-0.450638	1.482309	-0.270397
N	1.638641	2.520998	-0.560597
N	3.673969	3.285732	-0.198288
C	-1.560188	0.737447	-0.854177
C	-2.365763	1.579294	-1.840371
C	-0.440031	1.640917	1.180784
C	-1.140142	-0.601477	-1.460465
C	0.643837	1.644678	-1.056794
C	-2.915817	2.849031	-1.208890
C	-0.086724	0.394638	1.905272
C	0.309346	-2.443609	-1.181971
C	-0.581167	-3.638886	-0.898485
C	-0.783358	-0.424058	2.729451
C	-0.899576	-3.833521	0.583284
C	1.494000	3.791187	-0.043844
C	2.980142	2.287054	-0.645191
C	0.117780	-1.461113	3.113993
C	1.283368	-1.185797	2.487077
C	2.761230	4.235061	0.167856
C	-1.759090	-5.033354	0.816604
C	-1.416841	-6.088092	1.544253
H	-2.219512	0.479406	-0.016417
H	-1.752127	1.819367	-2.709590
H	-3.188242	0.968209	-2.212821
H	-1.431558	1.965685	1.498656
H	0.245347	2.438915	1.460960
H	-2.122774	3.517684	-0.871987
H	-3.518862	3.403489	-1.927021
H	-3.555465	2.630575	-0.350716
H	1.257957	-2.543678	-0.653060
H	0.522398	-2.369759	-2.250110
H	-0.057194	-4.523482	-1.272376
H	-1.501272	-3.563986	-1.481611
H	-1.810716	-0.305126	3.033344
H	-1.406082	-2.943021	0.966975
H	0.027889	-3.922936	1.155619
H	0.534114	4.264638	0.072648
H	3.369864	1.357173	-1.027902
H	-0.082152	-2.297857	3.761920
H	2.243613	-1.674127	2.475611
H	3.066750	5.193532	0.555897
H	-2.732852	-5.023668	0.333633
H	-2.081175	-6.931839	1.671892
H	-0.456379	-6.148476	2.042224

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	1.429471
O1	C11	1.325743
O2	C14	1.345712
O2	C22	1.345605
O3	C11	1.198037
O4	C12	1.204992
N5	C10	1.459861
N5	C8	1.458328
N5	C12	1.357446
N6	C12	1.415550
N6	C19	1.378889
N6	C20	1.364372
N7	C23	1.366887
N7	C20	1.295560
C8	C11	1.528640
C8	C9	1.526511
C8	H26	1.096875
C9	C13	1.521039
C9	H27	1.090746
C9	H28	1.090236
C10	C14	1.484224
C10	H29	1.090707
C10	H30	1.088597
C13	H33	1.092399
C13	H31	1.090650
C13	H32	1.089403
C14	C17	1.354560
C15	C16	1.517256
C15	H35	1.091680
C15	H34	1.090699
C16	C18	1.528040
C16	H36	1.094007
C16	H37	1.091897
C17	C21	1.426676
C17	H38	1.077943
C18	C24	1.494256
C18	H39	1.093964
C18	H40	1.093505
C19	C23	1.359306
C19	H41	1.076618
C20	H42	1.078439
C21	C22	1.351820
C21	H43	1.076997
C22	H44	1.077343
C23	H45	1.078232
C24	C25	1.326303
C24	H46	1.086999
C25	H48	1.083563
C25	H47	1.081453

Total SCF energy

	Value	Units
Total Energy	-1164.99599460	Eh
Nuclear Repulsion	2357.68264389	Eh
Electronic Energy	-3522.67863849	Eh
One Electron Energy	-6271.66009946	Eh
Two Electron Energy	2748.98146097	Eh
Potential Energy	-2325.09698812	Eh
Kinetic Energy	1160.10099352	Eh
Virial Ratio	2.00421946
Dispersion correction	-0.028231553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.61180	14.34228	-1.26953
y	-13.40695	13.20563	-0.20131
z	4.08334	-2.55439	1.52896
μ [Debye]			5.07720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.9959946	Eh
Final Single Point Energy	-1165.02422615
Nuclear Repulsion	2357.68264389	Eh
Dispersion correction	-0.028231553	Eh

Report data

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