pefurazoate_CONF197_gas

Title:	pefurazoate_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211270
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_CONF197_gas
O	0.603750	-1.938934	-0.627324
O	-2.920714	2.254810	-0.907309
O	-0.353825	-2.757274	1.231509
O	-0.013917	0.924169	-2.466909
N	-0.757087	0.338775	-0.389211
N	1.373832	1.280539	-0.715147
N	3.551631	1.602510	-0.597680
C	-0.361134	-0.370852	0.822812
C	-1.343619	-0.205929	1.975684
C	-2.063989	-0.008608	-0.941580
C	-0.063104	-1.839007	0.518367
C	0.152595	0.833629	-1.279826
C	-1.461507	1.231624	2.456216
C	-3.122373	0.966382	-0.571606
C	1.139580	-3.201792	-1.028639
C	2.645810	-3.234010	-0.860813
C	-4.318118	0.833230	0.050776
C	3.146273	-3.130160	0.582666
C	1.596466	2.031248	0.417377
C	2.592252	1.071319	-1.289995
C	-4.890808	2.139726	0.100506
C	-3.992734	2.957121	-0.492819
C	2.943145	2.215321	0.463481
C	3.128720	-1.744956	1.151231
C	2.634281	-1.410575	2.337205
H	0.600120	0.022365	1.162325
H	-2.327707	-0.596774	1.709855
H	-0.990899	-0.834396	2.793978
H	-2.368932	-0.995247	-0.586094
H	-1.977058	-0.085581	-2.025561
H	-0.510746	1.593903	2.852599
H	-1.779772	1.909959	1.665457
H	-2.194408	1.305982	3.258558
H	0.875671	-3.317905	-2.080846
H	0.667996	-4.009826	-0.467494
H	3.104198	-2.449422	-1.470262
H	2.983288	-4.182188	-1.288618
H	-4.740840	-0.081322	0.433952
H	4.184671	-3.477377	0.595184
H	2.588717	-3.814090	1.228490
H	0.794845	2.393411	1.037360
H	2.699061	0.511063	-2.205234
H	-5.838783	2.425757	0.524044
H	-3.979327	4.016434	-0.687780
H	3.508192	2.768231	1.196723
H	3.605295	-0.975589	0.549078
H	2.706257	-0.395579	2.705769
H	2.152588	-2.135180	2.982684

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	1.429328
O1	C11	1.329394
O2	C22	1.346948
O2	C14	1.346629
O3	C11	1.198459
O4	C12	1.202119
N5	C10	1.460746
N5	C8	1.459229
N5	C12	1.365869
N6	C12	1.417748
N6	C19	1.376859
N6	C20	1.363367
N7	C23	1.368158
N7	C20	1.296870
C8	C11	1.528721
C8	C9	1.523677
C8	H26	1.092656
C9	C13	1.520318
C9	H27	1.091721
C9	H28	1.090407
C10	C14	1.485821
C10	H29	1.092162
C10	H30	1.090182
C13	H31	1.091930
C13	H32	1.089372
C13	H33	1.089232
C14	C17	1.354583
C15	C16	1.515893
C15	H34	1.090995
C15	H35	1.090960
C16	C18	1.531300
C16	H36	1.094133
C16	H37	1.093595
C17	C21	1.427368
C17	H38	1.077925
C18	C24	1.497453
C18	H39	1.094983
C18	H40	1.093489
C19	C23	1.359983
C19	H41	1.076168
C20	H42	1.078405
C21	C22	1.351557
C21	H43	1.076966
C22	H44	1.077188
C23	H45	1.078254
C24	C25	1.327710
C24	H46	1.087032
C25	H48	1.083385
C25	H47	1.082237

Total SCF energy

	Value	Units
Total Energy	-1164.99643004	Eh
Nuclear Repulsion	2398.78219649	Eh
Electronic Energy	-3563.77862653	Eh
One Electron Energy	-6353.86725757	Eh
Two Electron Energy	2790.08863104	Eh
Potential Energy	-2325.08472786	Eh
Kinetic Energy	1160.08829781	Eh
Virial Ratio	2.00423083
Dispersion correction	-0.031408878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.54133	-4.54478	-1.00345
y	-9.76253	9.18140	-0.58113
z	13.04956	-12.37659	0.67297
μ [Debye]			3.40782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99643004	Eh
Final Single Point Energy	-1165.02783892
Nuclear Repulsion	2398.78219649	Eh
Dispersion correction	-0.031408878	Eh

Report data

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