pefurazoate_CONF605_gas

Title:	pefurazoate_CONF605_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435532
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_CONF605_gas
O	0.839416	-1.147157	1.877607
O	-2.034066	-1.135850	-0.761080
O	-1.186825	-0.734647	2.735561
O	-0.367019	2.601466	-1.453345
N	-0.445812	1.232739	0.354403
N	1.611800	1.942103	-0.565184
N	3.688869	1.196241	-0.540114
C	0.051732	1.071930	1.721195
C	-0.560384	2.074242	2.699143
C	-1.892173	1.104831	0.146862
C	-0.192526	-0.367335	2.174229
C	0.199180	1.968896	-0.599336
C	-0.295464	3.517114	2.295891
C	-2.223639	0.186241	-0.968539
C	0.764836	-2.542436	2.200173
C	0.204073	-3.362487	1.055848
C	-2.714099	0.390820	-2.212847
C	1.023706	-3.261404	-0.230463
C	2.406432	2.975369	-1.011247
C	2.452921	0.887814	-0.313890
C	-2.840806	-0.898283	-2.810467
C	-2.410698	-1.781153	-1.881074
C	3.675761	2.497943	-0.966981
C	0.598093	-4.259650	-1.259729
C	0.265046	-3.971481	-2.510918
H	1.127435	1.240473	1.708718
H	-1.631520	1.901708	2.814238
H	-0.124721	1.882166	3.683172
H	-2.343076	2.078276	-0.051014
H	-2.332704	0.729649	1.069799
H	-0.652000	4.199264	3.066754
H	0.770143	3.709346	2.158384
H	-0.803674	3.788288	1.369984
H	0.175511	-2.686633	3.106406
H	1.795084	-2.833333	2.410207
H	-0.835255	-3.086201	0.868432
H	0.187283	-4.402539	1.397939
H	-2.941791	1.346706	-2.653622
H	2.080491	-3.431999	0.007591
H	0.956863	-2.254641	-0.647929
H	1.996091	3.924370	-1.307397
H	2.092131	-0.075278	0.009073
H	-3.199653	-1.131049	-3.798837
H	-2.307509	-2.853507	-1.876250
H	4.586060	3.016369	-1.221097
H	0.583935	-5.298211	-0.938375
H	-0.014275	-4.743138	-3.215624
H	0.269423	-2.953634	-2.881555

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	1.434020
O1	C11	1.327031
O2	C14	1.351629
O2	C22	1.346348
O3	C11	1.199434
O4	C12	1.204183
N5	C8	1.463397
N5	C10	1.466763
N5	C12	1.366587
N6	C20	1.371918
N6	C19	1.377698
N6	C12	1.413287
N7	C20	1.293782
N7	C23	1.369969
C8	C9	1.528299
C8	C11	1.528524
C8	H26	1.088898
C9	C13	1.521405
C9	H28	1.093164
C9	H27	1.091030
C10	H29	1.090900
C10	C14	1.482497
C10	H30	1.089331
C13	H33	1.090466
C13	H31	1.089347
C13	H32	1.091503
C14	C17	1.353036
C15	H34	1.090576
C15	H35	1.090938
C15	C16	1.515394
C16	C18	1.528598
C16	H37	1.094996
C16	H36	1.091632
C17	C21	1.426531
C17	H38	1.076961
C18	H39	1.096616
C18	H40	1.091933
C18	C24	1.495670
C19	C23	1.356868
C19	H41	1.075494
C20	H42	1.077971
C21	C22	1.352118
C21	H43	1.076952
C22	H44	1.077318
C23	H45	1.077954
C24	H46	1.087234
C24	C25	1.326437
C25	H48	1.083237
C25	H47	1.081705

Total SCF energy

	Value	Units
Total Energy	-1164.99816144	Eh
Nuclear Repulsion	2368.57294752	Eh
Electronic Energy	-3533.57110895	Eh
One Electron Energy	-6293.45707568	Eh
Two Electron Energy	2759.88596673	Eh
Potential Energy	-2325.07451494	Eh
Kinetic Energy	1160.07635350	Eh
Virial Ratio	2.00424266
Dispersion correction	-0.028739580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89487	0.44576	-0.44911
y	-7.50667	7.21926	-0.28741
z	4.59031	-3.83534	0.75497
μ [Debye]			2.34932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99816144	Eh
Final Single Point Energy	-1165.02690102
Nuclear Repulsion	2368.57294752	Eh
Dispersion correction	-0.028739580	Eh

Report data

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