pefurazoate_CONF17_gas

Title:	pefurazoate_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435608
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_CONF17_gas
O	0.318578	-1.017951	0.848317
O	-3.447038	0.201218	0.168939
O	-1.340835	-0.718834	2.325276
O	0.644830	0.686603	-2.050035
N	-0.314622	1.502147	-0.141966
N	2.009331	1.485329	-0.422481
N	3.639353	2.651736	0.502018
C	-0.287735	1.208794	1.293174
C	-1.226236	2.093063	2.104448
C	-1.630033	1.501620	-0.781795
C	-0.538555	-0.282805	1.550140
C	0.738816	1.162283	-0.947493
C	-0.922739	3.576093	1.953984
C	-2.386220	0.223262	-0.669372
C	0.239157	-2.442252	0.971367
C	1.521865	-3.041568	0.436928
C	-2.224368	-0.998596	-1.233633
C	1.732274	-2.910377	-1.071576
C	3.176897	0.811861	-0.696209
C	2.363644	2.598366	0.294518
C	-3.249342	-1.827046	-0.694353
C	-3.954978	-1.041143	0.151627
C	4.158682	1.537071	-0.101857
C	0.748996	-3.695002	-1.881515
C	0.093572	-3.231941	-2.937852
H	0.726522	1.395317	1.653574
H	-2.268298	1.884604	1.861008
H	-1.115945	1.805905	3.150881
H	-1.485039	1.755255	-1.829835
H	-2.219159	2.309746	-0.345435
H	-0.995466	3.912856	0.918954
H	-1.623543	4.170241	2.539122
H	0.079691	3.818147	2.311259
H	-0.635725	-2.796346	0.419057
H	0.103287	-2.713779	2.019868
H	1.517563	-4.102697	0.704920
H	2.369746	-2.602266	0.968703
H	-1.457662	-1.278214	-1.935238
H	2.739922	-3.274011	-1.299747
H	1.704893	-1.863756	-1.379704
H	3.193141	-0.099024	-1.267148
H	1.639744	3.339855	0.594870
H	-3.432438	-2.866097	-0.911196
H	-4.808966	-1.222492	0.782278
H	5.214797	1.322907	-0.076230
H	0.596350	-4.728711	-1.579178
H	-0.584524	-3.855561	-3.504634
H	0.224417	-2.212617	-3.282701

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	1.431811
O1	C11	1.329538
O2	C22	1.342298
O2	C14	1.352252
O3	C11	1.197752
O4	C12	1.204452
N5	C8	1.465062
N5	C10	1.462767
N5	C12	1.368982
N6	C19	1.375390
N6	C12	1.412163
N6	C20	1.370575
N7	C23	1.369980
N7	C20	1.293576
C8	C9	1.523444
C8	C11	1.534213
C8	H26	1.092427
C9	H27	1.090235
C9	H28	1.090709
C9	C13	1.521226
C10	H29	1.087999
C10	H30	1.091122
C10	C14	1.489516
C13	H33	1.091376
C13	H32	1.089277
C13	H31	1.090865
C14	C17	1.355553
C15	H35	1.091578
C15	C16	1.513322
C15	H34	1.093548
C16	C18	1.528747
C16	H36	1.094456
C16	H37	1.093011
C17	H38	1.076231
C17	C21	1.423982
C18	C24	1.496153
C18	H40	1.091379
C18	H39	1.095284
C19	C23	1.357603
C19	H41	1.075150
C20	H42	1.078911
C21	C22	1.353236
C21	H43	1.077113
C22	H44	1.076988
C23	H45	1.077916
C24	C25	1.326595
C24	H46	1.087779
C25	H48	1.084003
C25	H47	1.081646

Total SCF energy

	Value	Units
Total Energy	-1164.99696706	Eh
Nuclear Repulsion	2426.41199009	Eh
Electronic Energy	-3591.40895715	Eh
One Electron Energy	-6409.18382216	Eh
Two Electron Energy	2817.77486501	Eh
Potential Energy	-2325.07387968	Eh
Kinetic Energy	1160.07691262	Eh
Virial Ratio	2.00424115
Dispersion correction	-0.031593131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.08764	-0.54066	-0.62830
y	-7.41195	6.68765	-0.72430
z	0.92783	-0.72576	0.20206
μ [Debye]			2.49070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99696706	Eh
Final Single Point Energy	-1165.02856019
Nuclear Repulsion	2426.41199009	Eh
Dispersion correction	-0.031593131	Eh

Report data

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