pefurazoate_CONF2_gas

Title:	pefurazoate_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435599
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_CONF2_gas
O	-0.094368	-1.089155	-0.314729
O	-3.449688	0.171021	0.167015
O	-1.119134	-1.396896	1.658596
O	0.038491	1.591766	-2.341215
N	-0.458831	1.577965	-0.115749
N	1.758226	1.416391	-0.877095
N	3.858392	0.800062	-1.142020
C	-0.219081	0.778971	1.087787
C	-0.889834	1.369709	2.326021
C	-1.851446	1.891631	-0.437332
C	-0.562062	-0.694977	0.863416
C	0.381368	1.516483	-1.189427
C	-0.246159	0.912133	3.628309
C	-2.689399	0.718277	-0.808415
C	-0.230856	-2.451043	-0.719643
C	1.124743	-3.123527	-0.799368
C	-2.838466	0.010753	-1.955055
C	1.859738	-3.251303	0.537009
C	2.474722	2.025706	0.130217
C	2.655634	0.704140	-1.616247
C	-3.747508	-1.045663	-1.656994
C	-4.078825	-0.895015	-0.353267
C	3.761626	1.631216	-0.058850
C	2.473061	-1.979371	1.034423
C	2.332717	-1.493914	2.261763
H	0.857140	0.770218	1.277423
H	-0.806489	2.457766	2.256700
H	-1.954343	1.131966	2.342791
H	-1.849902	2.609558	-1.254411
H	-2.289487	2.398320	0.422801
H	0.817689	1.155337	3.653284
H	-0.715140	1.410075	4.476517
H	-0.350862	-0.160012	3.774798
H	-0.707589	-2.428638	-1.700831
H	-0.891543	-2.984485	-0.035344
H	1.758346	-2.602935	-1.523717
H	0.954666	-4.122101	-1.211450
H	-2.344574	0.215367	-2.889916
H	2.667425	-3.978150	0.401489
H	1.193685	-3.672113	1.295532
H	2.022677	2.701291	0.835953
H	2.351937	0.130724	-2.477410
H	-4.109648	-1.808879	-2.325398
H	-4.726753	-1.444196	0.308967
H	4.628510	1.910004	0.518547
H	3.112808	-1.451419	0.331814
H	2.845581	-0.591909	2.568807
H	1.709214	-1.978903	3.003171

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	1.427348
O1	C11	1.327456
O2	C22	1.342736
O2	C14	1.352402
O3	C11	1.198053
O4	C12	1.204096
N5	C8	1.464367
N5	C10	1.463277
N5	C12	1.364734
N6	C20	1.363447
N6	C12	1.415383
N6	C19	1.378154
N7	C23	1.368736
N7	C20	1.296426
C8	C9	1.527123
C8	C11	1.529870
C8	H26	1.092836
C9	H27	1.093444
C9	H28	1.090863
C9	C13	1.523039
C10	H29	1.087676
C10	H30	1.090157
C10	C14	1.488834
C13	H32	1.089654
C13	H33	1.087160
C13	H31	1.091579
C14	C17	1.355579
C15	H35	1.090565
C15	H34	1.091103
C15	C16	1.515335
C16	C18	1.530506
C16	H36	1.094144
C16	H37	1.093567
C17	H38	1.076922
C17	C21	1.425206
C18	H40	1.093647
C18	C24	1.497130
C18	H39	1.095003
C19	C23	1.359224
C19	H41	1.076486
C20	H42	1.078258
C21	C22	1.353577
C21	H43	1.077222
C22	H44	1.077016
C23	H45	1.078238
C24	C25	1.327301
C24	H46	1.087046
C25	H47	1.082090
C25	H48	1.083354

Total SCF energy

	Value	Units
Total Energy	-1164.99626244	Eh
Nuclear Repulsion	2463.05453704	Eh
Electronic Energy	-3628.05079948	Eh
One Electron Energy	-6482.77875316	Eh
Two Electron Energy	2854.72795368	Eh
Potential Energy	-2325.08645141	Eh
Kinetic Energy	1160.09018897	Eh
Virial Ratio	2.00422904
Dispersion correction	-0.033389608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.93943	-4.81673	-0.87731
y	-9.09569	8.91293	-0.18276
z	13.26452	-12.70890	0.55562
μ [Debye]			2.68010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99626244	Eh
Final Single Point Energy	-1165.02965205
Nuclear Repulsion	2463.05453704	Eh
Dispersion correction	-0.033389608	Eh

Report data

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