pefurazoate_CONF790_gas

Title:	pefurazoate_CONF790_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435513
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_CONF790_gas
O	0.104435	-2.538219	1.400593
O	-3.572861	1.070115	-0.432870
O	-0.034932	-0.540482	2.390224
O	1.647063	-0.044883	-0.154850
N	-0.527363	0.607821	-0.079499
N	1.158018	2.092951	-0.744438
N	1.169459	3.946855	-1.939264
C	-0.910875	-0.777723	0.167486
C	-0.755808	-1.678081	-1.059715
C	-1.394250	1.648817	0.481023
C	-0.214146	-1.256819	1.443562
C	0.802306	0.804829	-0.293513
C	-1.482456	-1.136550	-2.282550
C	-2.584349	1.986491	-0.343034
C	0.834836	-3.082007	2.504939
C	1.365158	-4.436866	2.089882
C	-2.929775	3.097829	-1.038144
C	2.232539	-4.421967	0.825485
C	2.356633	2.717243	-0.484090
C	0.494387	2.882352	-1.646333
C	-4.215180	2.839504	-1.600354
C	-4.548741	1.593067	-1.200030
C	2.328321	3.862415	-1.212958
C	3.342978	-3.417922	0.875610
C	4.615800	-3.719447	1.096705
H	-1.978424	-0.755946	0.406847
H	0.296844	-1.842726	-1.287416
H	-1.168096	-2.655416	-0.804199
H	-0.819414	2.560108	0.631642
H	-1.700363	1.324426	1.479150
H	-1.387456	-1.831905	-3.116041
H	-2.546723	-0.995718	-2.091270
H	-1.079277	-0.179390	-2.612346
H	0.177945	-3.168381	3.374135
H	1.649261	-2.407229	2.775956
H	0.536000	-5.135781	1.951657
H	1.956105	-4.816924	2.927283
H	-2.342171	3.996617	-1.136305
H	1.600937	-4.220297	-0.043042
H	2.645598	-5.422958	0.682157
H	3.085559	2.297211	0.186073
H	-0.456969	2.595942	-2.067298
H	-4.805263	3.496429	-2.216656
H	-5.412947	0.973144	-1.370904
H	3.079854	4.633723	-1.259395
H	3.068060	-2.378833	0.719507
H	5.382111	-2.957055	1.130876
H	4.943797	-4.742052	1.243259

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	1.321108
O1	C15	1.431353
O2	C14	1.350915
O2	C22	1.346980
O3	C11	1.200594
O4	C12	1.206173
N5	C8	1.458703
N5	C10	1.466066
N5	C12	1.361115
N6	C19	1.376299
N6	C12	1.410363
N6	C20	1.370027
N7	C23	1.370260
N7	C20	1.294101
C8	C11	1.530795
C8	H26	1.094271
C8	C9	1.529939
C9	H28	1.091079
C9	C13	1.522038
C9	H27	1.089510
C10	H30	1.093248
C10	H29	1.087922
C10	C14	1.486415
C13	H32	1.090452
C13	H31	1.089610
C13	H33	1.089713
C14	C17	1.355570
C15	H34	1.092917
C15	H35	1.091817
C15	C16	1.512996
C16	H37	1.093116
C16	H36	1.093202
C16	C18	1.533386
C17	C21	1.426562
C17	H38	1.078301
C18	H40	1.092311
C18	H39	1.092672
C18	C24	1.497896
C19	H41	1.075583
C19	C23	1.357744
C20	H42	1.079037
C21	H43	1.076836
C21	C22	1.350973
C22	H44	1.077198
C23	H45	1.077903
C24	C25	1.326603
C24	H46	1.086119
C25	H47	1.081500
C25	H48	1.083873

Total SCF energy

	Value	Units
Total Energy	-1164.99926459	Eh
Nuclear Repulsion	2300.03069858	Eh
Electronic Energy	-3465.02996316	Eh
One Electron Energy	-6156.61760834	Eh
Two Electron Energy	2691.58764518	Eh
Potential Energy	-2325.07766245	Eh
Kinetic Energy	1160.07839787	Eh
Virial Ratio	2.00424184
Dispersion correction	-0.026820244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.89683	-6.10932	-1.21249
y	-20.82149	19.94264	-0.87886
z	0.07362	0.15433	0.22794
μ [Debye]			3.85020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99926459	Eh
Final Single Point Energy	-1165.02608483
Nuclear Repulsion	2300.03069858	Eh
Dispersion correction	-0.026820244	Eh

Report data

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