pefurazoate_CONF49_gas

Title:	pefurazoate_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435549
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_CONF49_gas
O	0.164445	-0.765090	0.931100
O	-3.492343	0.204819	-0.084781
O	-1.583201	-0.360594	2.266793
O	0.593924	0.767076	-2.151766
N	-0.444856	1.645414	-0.322289
N	1.895962	1.541125	-0.466672
N	4.036691	1.260669	-0.019535
C	-0.479143	1.484586	1.132971
C	-1.449873	2.446682	1.810082
C	-1.728598	1.584173	-1.020843
C	-0.734089	0.020829	1.512126
C	0.642384	1.263527	-1.054700
C	-1.151122	2.629950	3.292261
C	-2.430959	0.274576	-0.918867
C	0.088534	-2.170041	1.197438
C	1.226651	-2.852061	0.471261
C	-2.211075	-0.939516	-1.482099
C	1.095500	-2.844762	-1.052350
C	2.293138	2.645829	0.257774
C	3.002088	0.753602	-0.610224
C	-3.200513	-1.813096	-0.945149
C	-3.943936	-1.058503	-0.102214
C	3.611886	2.446476	0.515986
C	2.281443	-3.469078	-1.714156
C	2.253132	-4.564034	-2.461283
H	0.518781	1.709026	1.515587
H	-1.363586	3.413529	1.306731
H	-2.480247	2.111553	1.686208
H	-1.547799	1.826300	-2.065815
H	-2.368326	2.372480	-0.623598
H	-0.137756	3.002911	3.451964
H	-1.837649	3.353282	3.730707
H	-1.261464	1.699342	3.844879
H	-0.881485	-2.550430	0.866843
H	0.162562	-2.338966	2.274239
H	1.266351	-3.887656	0.818496
H	2.173900	-2.395838	0.774653
H	-1.434683	-1.174359	-2.190813
H	0.981005	-1.818119	-1.410750
H	0.184415	-3.375658	-1.343304
H	1.631289	3.467459	0.471721
H	2.968512	-0.180419	-1.148723
H	-3.342207	-2.858398	-1.163745
H	-4.791174	-1.277818	0.525514
H	4.284744	3.097762	1.050404
H	3.235606	-2.975965	-1.544087
H	3.150578	-4.972364	-2.905303
H	1.330378	-5.097449	-2.655495

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	C11	1.327638
O1	C15	1.431987
O2	C14	1.351703
O2	C22	1.341724
O3	C11	1.198331
O4	C12	1.205141
N5	C8	1.464521
N5	C10	1.462779
N5	C12	1.365414
N6	C20	1.365399
N6	C12	1.412195
N6	C19	1.379472
N7	C23	1.368715
N7	C20	1.294772
C8	C9	1.525262
C8	C11	1.533408
C8	H26	1.092072
C9	H28	1.090563
C9	C13	1.523054
C9	H27	1.093435
C10	H29	1.087787
C10	H30	1.090176
C10	C14	1.489548
C13	H33	1.087931
C13	H31	1.091566
C13	H32	1.089387
C14	C17	1.356318
C15	H35	1.092482
C15	H34	1.093127
C15	C16	1.512546
C16	H37	1.094288
C16	H36	1.092980
C16	C18	1.529263
C17	H38	1.077131
C17	C21	1.424937
C18	H39	1.093415
C18	H40	1.093883
C18	C24	1.494730
C19	C23	1.358496
C19	H41	1.076519
C20	H42	1.078658
C21	C22	1.353746
C21	H43	1.077273
C22	H44	1.077011
C23	H45	1.078199
C24	H46	1.087433
C24	C25	1.325869
C25	H48	1.083386
C25	H47	1.081340

Total SCF energy

	Value	Units
Total Energy	-1164.99760053	Eh
Nuclear Repulsion	2402.92759179	Eh
Electronic Energy	-3567.92519233	Eh
One Electron Energy	-6362.08498366	Eh
Two Electron Energy	2794.15979133	Eh
Potential Energy	-2325.07745882	Eh
Kinetic Energy	1160.07985828	Eh
Virial Ratio	2.00423914
Dispersion correction	-0.030378983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.49249	-1.58150	-1.08901
y	-8.33907	8.55030	0.21124
z	5.24592	-4.69376	0.55216
μ [Debye]			3.14963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99760053	Eh
Final Single Point Energy	-1165.02797952
Nuclear Repulsion	2402.92759179	Eh
Dispersion correction	-0.030378983	Eh

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