pefurazoate_CONF2390_gas

Title:	pefurazoate_CONF2390_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211245
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_CONF2390_gas
O	0.163956	-1.932879	0.147920
O	-2.369440	2.776356	0.425767
O	-1.012966	-2.783371	-1.551816
O	0.817698	-0.070664	-2.065197
N	-0.602173	0.557168	-0.422900
N	1.273122	1.870171	-0.984277
N	3.101139	3.105681	-0.990961
C	-1.492052	-0.540262	-0.786017
C	-2.287661	-0.266248	-2.064056
C	-0.722741	1.060920	0.938658
C	-0.755089	-1.877195	-0.813991
C	0.496147	0.711848	-1.204978
C	-3.591033	-1.049722	-2.137564
C	-2.033903	1.713823	1.186353
C	0.997752	-3.091283	0.188597
C	2.043655	-2.874515	1.260716
C	-3.029301	1.447171	2.065652
C	2.993185	-4.068773	1.358328
C	0.874590	3.162838	-0.706281
C	2.628603	1.913661	-1.164617
C	-4.045669	2.421083	1.830739
C	-3.587206	3.195072	0.822975
C	2.017589	3.895692	-0.715702
C	4.063552	-3.854287	2.379973
C	4.250432	-4.607543	3.454885
H	-2.218768	-0.610506	0.032357
H	-2.515435	0.801891	-2.072965
H	-1.674504	-0.468595	-2.941748
H	0.099649	1.742873	1.153100
H	-0.620309	0.230415	1.643147
H	-3.419429	-2.123053	-2.170853
H	-4.232576	-0.830819	-1.281368
H	-4.145622	-0.777062	-3.035118
H	1.466572	-3.239983	-0.787609
H	0.395708	-3.979207	0.401540
H	1.562465	-2.713445	2.228666
H	2.613474	-1.968360	1.035643
H	-3.039126	0.654342	2.795793
H	3.456985	-4.238325	0.380306
H	2.431299	-4.976333	1.595764
H	-0.155733	3.440784	-0.573174
H	3.197099	1.031052	-1.410969
H	-4.988268	2.523347	2.341254
H	-3.999391	4.043138	0.302233
H	2.119438	4.956084	-0.549414
H	4.718690	-3.003946	2.210583
H	5.041305	-4.401627	4.163003
H	3.623158	-5.465676	3.664242

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	1.427855
O1	C11	1.331547
O2	C14	1.349093
O2	C22	1.347609
O3	C11	1.196679
O4	C12	1.206523
N5	C8	1.458798
N5	C10	1.456758
N5	C12	1.357158
N6	C12	1.412130
N6	C19	1.380977
N6	C20	1.368116
N7	C23	1.368929
N7	C20	1.293970
C8	C9	1.530183
C8	C11	1.526855
C8	H26	1.096716
C9	C13	1.522502
C9	H27	1.092191
C9	H28	1.089610
C10	C14	1.485524
C10	H30	1.093863
C10	H29	1.089665
C13	H32	1.092047
C13	H33	1.089732
C13	H31	1.087472
C14	C17	1.354654
C15	C16	1.513387
C15	H35	1.093714
C15	H34	1.093107
C16	C18	1.528852
C16	H37	1.093832
C16	H36	1.092893
C17	C21	1.427127
C17	H38	1.077859
C18	C24	1.495142
C18	H39	1.095621
C18	H40	1.093507
C19	C23	1.357796
C19	H41	1.075424
C20	H42	1.078367
C21	C22	1.350865
C21	H43	1.076836
C22	H44	1.077165
C23	H45	1.078173
C24	C25	1.325803
C24	H46	1.086728
C25	H48	1.083372
C25	H47	1.081348

Total SCF energy

	Value	Units
Total Energy	-1164.99997192	Eh
Nuclear Repulsion	2262.67519763	Eh
Electronic Energy	-3427.67516956	Eh
One Electron Energy	-6081.44290487	Eh
Two Electron Energy	2653.76773531	Eh
Potential Energy	-2325.08277761	Eh
Kinetic Energy	1160.08280569	Eh
Virial Ratio	2.00423863
Dispersion correction	-0.024355005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27913	-1.18258	-1.46171
y	-17.75351	17.88224	0.12873
z	8.64595	-6.99709	1.64886
μ [Debye]			5.61036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99997192	Eh
Final Single Point Energy	-1165.02432693
Nuclear Repulsion	2262.67519763	Eh
Dispersion correction	-0.024355005	Eh

Report data

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