pefurazoate_CONF1137_gas

Title:	pefurazoate_CONF1137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211314
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_CONF1137_gas
O	-0.123865	-1.169991	1.251909
O	-2.544806	-0.840717	-0.862508
O	-1.665411	-0.453612	2.701545
O	-0.335407	2.726671	-1.679377
N	-0.706606	1.419516	0.137858
N	1.464467	1.731685	-0.712160
N	3.331330	0.556356	-0.715050
C	-0.293208	1.153913	1.512962
C	-0.752815	2.240144	2.483259
C	-2.143256	1.440198	-0.150647
C	-0.788994	-0.237995	1.912128
C	0.081274	2.019943	-0.798194
C	-0.101869	2.119852	3.854792
C	-2.499329	0.464685	-1.210753
C	-0.490623	-2.543829	1.413570
C	0.374852	-3.342667	0.462732
C	-2.765589	0.598679	-2.531012
C	1.869591	-3.280835	0.791628
C	2.473905	2.600570	-1.059989
C	2.049832	0.505446	-0.537839
C	-2.993588	-0.718095	-3.029257
C	-2.843067	-1.545101	-1.970629
C	3.611568	1.859973	-1.030900
C	2.704544	-3.940273	-0.260071
C	3.580412	-3.303351	-1.026468
H	0.797692	1.130156	1.537277
H	-0.488175	3.204064	2.041927
H	-1.839000	2.230646	2.590025
H	-2.460971	2.437229	-0.455357
H	-2.680227	1.204170	0.768650
H	0.987003	2.130146	3.780760
H	-0.391425	2.958345	4.487042
H	-0.398963	1.207876	4.369223
H	-1.550962	-2.667424	1.185813
H	-0.332611	-2.846904	2.452270
H	0.202646	-2.991929	-0.558840
H	0.033597	-4.381392	0.489997
H	-2.778025	1.523511	-3.082858
H	2.038214	-3.763909	1.760413
H	2.195017	-2.244815	0.905321
H	2.286219	3.635643	-1.284463
H	1.472976	-0.377063	-0.316315
H	-3.233251	-1.005799	-4.039020
H	-2.921839	-2.613633	-1.857455
H	4.619683	2.189946	-1.222174
H	2.552893	-5.007589	-0.399303
H	4.148044	-3.826206	-1.784659
H	3.764510	-2.238659	-0.928644

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	1.431110
O1	C11	1.321704
O2	C14	1.351820
O2	C22	1.346495
O3	C11	1.199073
O4	C12	1.203981
N5	C10	1.465478
N5	C8	1.460258
N5	C12	1.362887
N6	C12	1.415527
N6	C19	1.376558
N6	C20	1.369928
N7	C23	1.370296
N7	C20	1.294694
C8	C11	1.530538
C8	C9	1.527289
C8	H26	1.091430
C9	C13	1.522926
C9	H27	1.092680
C9	H28	1.091461
C10	C14	1.483994
C10	H30	1.090483
C10	H29	1.089891
C13	H31	1.091434
C13	H32	1.089336
C13	H33	1.088395
C14	C17	1.353489
C15	C16	1.513698
C15	H35	1.093490
C15	H34	1.091544
C16	C18	1.531744
C16	H36	1.093746
C16	H37	1.093686
C17	C21	1.426228
C17	H38	1.077034
C18	C24	1.496020
C18	H39	1.095600
C18	H40	1.091863
C19	C23	1.357795
C19	H41	1.075635
C20	H42	1.077338
C21	C22	1.351772
C21	H43	1.076956
C22	H44	1.077392
C23	H45	1.077851
C24	C25	1.326717
C24	H46	1.086990
C25	H48	1.084910
C25	H47	1.081867

Total SCF energy

	Value	Units
Total Energy	-1164.99861503	Eh
Nuclear Repulsion	2354.58841242	Eh
Electronic Energy	-3519.58702745	Eh
One Electron Energy	-6265.49162527	Eh
Two Electron Energy	2745.90459782	Eh
Potential Energy	-2325.07423815	Eh
Kinetic Energy	1160.07562312	Eh
Virial Ratio	2.00424368
Dispersion correction	-0.027622808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50779	-6.13512	-0.62733
y	-9.40051	9.23493	-0.16558
z	9.74920	-9.28956	0.45964
μ [Debye]			2.02107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99861503	Eh
Final Single Point Energy	-1165.02623784
Nuclear Repulsion	2354.58841242	Eh
Dispersion correction	-0.027622808	Eh

Report data

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