pefurazoate_CONF10_gas

Title:	pefurazoate_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435642
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_CONF10_gas
O	-0.009565	-0.990264	0.882347
O	-3.102154	-0.192247	0.093235
O	-1.244671	-0.652206	2.717309
O	0.671744	0.875897	-1.889960
N	-0.386062	1.527651	0.017015
N	1.956550	1.342411	-0.080665
N	4.056399	0.881622	0.405285
C	-0.450412	1.249524	1.451400
C	-1.454589	2.126304	2.191657
C	-1.645740	1.561519	-0.726576
C	-0.655715	-0.237634	1.759869
C	0.709216	1.208868	-0.732022
C	-1.180158	3.612267	2.017349
C	-2.306307	0.242506	-0.910083
C	0.000680	-2.410889	1.070314
C	1.047367	-2.987678	0.142705
C	-2.266468	-0.683280	-1.897535
C	0.721377	-2.816312	-1.342070
C	2.404019	2.363723	0.731197
C	3.010257	0.490341	-0.251144
C	-3.092279	-1.763257	-1.466216
C	-3.566947	-1.406958	-0.250226
C	3.696906	2.053874	1.011667
C	1.857889	-3.239076	-2.216648
C	2.485839	-2.435968	-3.066436
H	0.530380	1.477520	1.877651
H	-2.477625	1.881296	1.901385
H	-1.388418	1.866105	3.247860
H	-1.445316	1.993221	-1.704317
H	-2.320600	2.250101	-0.217141
H	-0.184737	3.876671	2.378803
H	-1.245856	3.932293	0.976849
H	-1.896671	4.203183	2.586557
H	-0.993807	-2.807099	0.848519
H	0.232286	-2.643508	2.111673
H	1.148422	-4.051082	0.378618
H	2.016810	-2.536054	0.371855
H	-1.700287	-0.609440	-2.810720
H	0.465699	-1.778924	-1.558617
H	-0.171060	-3.407474	-1.575884
H	1.793705	3.214390	0.981657
H	2.931107	-0.401583	-0.854357
H	-3.306111	-2.676640	-1.995949
H	-4.224713	-1.888321	0.454036
H	4.394309	2.617508	1.610423
H	2.187405	-4.270858	-2.122793
H	3.310555	-2.783947	-3.673568
H	2.185554	-1.402354	-3.195779

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	1.433043
O1	C11	1.324389
O2	C22	1.345184
O2	C14	1.352416
O3	C11	1.198095
O4	C12	1.205444
N5	C8	1.462517
N5	C10	1.463169
N5	C12	1.364666
N6	C20	1.365791
N6	C12	1.413486
N6	C19	1.379285
N7	C23	1.367885
N7	C20	1.295536
C8	C9	1.524826
C8	C11	1.532626
C8	H26	1.093446
C9	H27	1.091279
C9	H28	1.089792
C9	C13	1.521112
C10	H29	1.087435
C10	H30	1.090461
C10	C14	1.486546
C13	H31	1.091523
C13	H33	1.089298
C13	H32	1.090584
C14	C17	1.354152
C15	C16	1.512844
C15	H35	1.091871
C15	H34	1.093243
C16	C18	1.529769
C16	H37	1.093752
C16	H36	1.093936
C17	H38	1.076996
C17	C21	1.426306
C18	H39	1.090155
C18	C24	1.495084
C18	H40	1.095712
C19	C23	1.358759
C19	H41	1.076498
C20	H42	1.079657
C21	C22	1.353104
C21	H43	1.077316
C22	H44	1.077196
C23	H45	1.078222
C24	H46	1.087182
C24	C25	1.327194
C25	H48	1.084093
C25	H47	1.081598

Total SCF energy

	Value	Units
Total Energy	-1164.99905193	Eh
Nuclear Repulsion	2433.66406735	Eh
Electronic Energy	-3598.66311929	Eh
One Electron Energy	-6423.62316038	Eh
Two Electron Energy	2824.96004109	Eh
Potential Energy	-2325.07926576	Eh
Kinetic Energy	1160.08021383	Eh
Virial Ratio	2.00424008
Dispersion correction	-0.031873395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89214	-0.36761	-1.25975
y	-3.46479	3.65023	0.18544
z	-0.19561	0.42857	0.23296
μ [Debye]			3.29025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99905193	Eh
Final Single Point Energy	-1165.03092533
Nuclear Repulsion	2433.66406735	Eh
Dispersion correction	-0.031873395	Eh

Report data

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