pefurazoate_CONF457_gas

Title:	pefurazoate_CONF457_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211183
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_CONF457_gas
O	0.973220	-0.528650	0.578970
O	-2.989879	-0.229604	0.459141
O	-0.409314	-0.654366	2.340244
O	0.325404	1.229764	-2.271306
N	-0.386529	1.771393	-0.173643
N	1.846849	2.088885	-0.827619
N	4.049882	2.153531	-0.870501
C	-0.059784	1.473432	1.222528
C	-1.020359	2.110461	2.217323
C	-1.770904	1.580071	-0.602994
C	0.104180	-0.033032	1.454730
C	0.549925	1.639780	-1.161834
C	-1.071164	3.626130	2.092825
C	-2.267229	0.176746	-0.609262
C	1.363390	-1.900210	0.688547
C	0.427667	-2.822472	-0.065203
C	-2.169255	-0.834870	-1.506234
C	0.927483	-4.266936	-0.031088
C	2.219731	3.201808	-0.103912
C	2.999888	1.511085	-1.273246
C	-2.877057	-1.937149	-0.945262
C	-3.346922	-1.507397	0.248741
C	3.577561	3.216732	-0.149852
C	0.063776	-5.171186	-0.850923
C	-0.636579	-6.193479	-0.379327
H	0.927398	1.895794	1.427770
H	-2.017654	1.676241	2.140719
H	-0.670919	1.843130	3.215268
H	-1.861006	1.993237	-1.605286
H	-2.410544	2.187727	0.037677
H	-0.087644	4.070329	2.256198
H	-1.419787	3.955105	1.113182
H	-1.743805	4.049757	2.837517
H	1.431757	-2.187588	1.740024
H	2.367061	-1.937021	0.262375
H	0.341437	-2.481123	-1.100344
H	-0.573358	-2.774008	0.364880
H	-1.647713	-0.792386	-2.447638
H	0.967480	-4.626385	1.000717
H	1.953232	-4.306023	-0.415279
H	1.502511	3.883940	0.318840
H	2.989528	0.615727	-1.873959
H	-3.005858	-2.919571	-1.368108
H	-3.926189	-1.980802	1.023609
H	4.243692	3.942670	0.288181
H	0.013798	-4.943581	-1.912510
H	-1.250361	-6.807161	-1.024524
H	-0.622111	-6.458249	0.671002

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	1.430181
O1	C11	1.329595
O2	C14	1.352342
O2	C22	1.343318
O3	C11	1.197442
O4	C12	1.203931
N5	C8	1.464526
N5	C10	1.461999
N5	C12	1.367768
N6	C12	1.412589
N6	C19	1.378909
N6	C20	1.364527
N7	C23	1.368510
N7	C20	1.295156
C8	C11	1.533048
C8	C9	1.522540
C8	H26	1.093180
C9	C13	1.521622
C9	H28	1.090628
C9	H27	1.090418
C10	C14	1.488522
C10	H30	1.090341
C10	H29	1.087848
C13	H31	1.091474
C13	H32	1.090625
C13	H33	1.089253
C14	C17	1.355553
C15	C16	1.514689
C15	H34	1.092183
C15	H35	1.091024
C16	C18	1.528874
C16	H36	1.093376
C16	H37	1.090583
C17	C21	1.425024
C17	H38	1.077057
C18	C24	1.495255
C18	H40	1.096034
C18	H39	1.093355
C19	C23	1.358689
C19	H41	1.076303
C20	H42	1.078253
C21	C22	1.353183
C21	H43	1.077284
C22	H44	1.077071
C23	H45	1.078234
C24	C25	1.325889
C24	H46	1.086862
C25	H48	1.083284
C25	H47	1.081487

Total SCF energy

	Value	Units
Total Energy	-1164.99625020	Eh
Nuclear Repulsion	2368.87898508	Eh
Electronic Energy	-3533.87523528	Eh
One Electron Energy	-6294.07093852	Eh
Two Electron Energy	2760.19570324	Eh
Potential Energy	-2325.08257572	Eh
Kinetic Energy	1160.08632552	Eh
Virial Ratio	2.00423238
Dispersion correction	-0.029064079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.42091	3.44153	-0.97938
y	-11.03836	11.01617	-0.02219
z	6.43583	-5.77460	0.66123
μ [Debye]			3.00416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.9962502	Eh
Final Single Point Energy	-1165.02531428
Nuclear Repulsion	2368.87898508	Eh
Dispersion correction	-0.029064079	Eh

Report data

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