pefurazoate_CONF845_gas

Title:	pefurazoate_CONF845_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211103
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF845_gas
O	0.643851	-1.777320	0.351581
O	-2.499495	0.141090	-1.511393
O	0.325634	-0.738046	-1.597166
O	-0.421752	3.878651	-0.359432
N	-0.197178	1.627151	-0.121591
N	1.499112	2.929774	-1.100939
N	3.178931	2.537034	-2.475608
C	0.702403	0.595527	0.374521
C	0.656880	0.455974	1.900216
C	-1.602230	1.516470	0.267050
C	0.506815	-0.704671	-0.411730
C	0.223793	2.870743	-0.497662
C	0.939020	1.774651	2.606138
C	-2.220938	0.252163	-0.199073
C	0.493871	-3.057027	-0.271454
C	0.540320	-4.110312	0.813006
C	-2.577354	-0.887787	0.444501
C	-0.594400	-3.994019	1.831803
C	2.349262	4.009002	-0.999533
C	2.053512	2.081158	-2.027270
C	-3.100850	-1.762340	-0.552601
C	-3.017722	-1.077979	-1.717498
C	3.380490	3.731978	-1.836757
C	-0.580148	-5.120375	2.814748
C	-0.397637	-4.987606	4.121341
H	1.722362	0.906825	0.132219
H	-0.297235	0.040546	2.231371
H	1.412238	-0.274085	2.191811
H	-2.131194	2.372646	-0.148216
H	-1.717249	1.583416	1.352284
H	1.893311	2.198396	2.287671
H	0.170763	2.526225	2.422173
H	0.993814	1.626394	3.684067
H	1.295487	-3.207384	-0.998711
H	-0.456215	-3.089875	-0.810660
H	1.503922	-4.080403	1.327729
H	0.490380	-5.084578	0.317684
H	-2.478693	-1.084563	1.499737
H	-1.550363	-3.989530	1.295592
H	-0.527840	-3.040641	2.359837
H	2.138626	4.844150	-0.355355
H	1.558730	1.175483	-2.343327
H	-3.492192	-2.756675	-0.416915
H	-3.287195	-1.322782	-2.731290
H	4.259508	4.328091	-2.021468
H	-0.716962	-6.116766	2.402482
H	-0.387259	-5.842077	4.784007
H	-0.254032	-4.016957	4.580660

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	1.431194
O1	C11	1.323631
O2	C14	1.346148
O2	C22	1.340585
O3	C11	1.199666
O4	C12	1.204871
N5	C10	1.462007
N5	C8	1.455892
N5	C12	1.365711
N6	C12	1.412043
N6	C19	1.377596
N6	C20	1.373171
N7	C23	1.369908
N7	C20	1.294372
C8	C9	1.532740
C8	C11	1.531979
C8	H26	1.093587
C9	C13	1.522116
C9	H27	1.092053
C9	H28	1.090220
C10	C14	1.482748
C10	H30	1.093364
C10	H29	1.088708
C13	H31	1.091628
C13	H32	1.090379
C13	H33	1.089456
C14	C17	1.356726
C15	C16	1.512488
C15	H35	1.092925
C15	H34	1.092748
C16	C18	1.529399
C16	H37	1.094090
C16	H36	1.092869
C17	C21	1.425869
C17	H38	1.077951
C18	C24	1.495012
C18	H39	1.096087
C18	H40	1.091870
C19	C23	1.356878
C19	H41	1.075549
C20	H42	1.079328
C21	C22	1.353605
C21	H43	1.077154
C22	H44	1.077181
C23	H45	1.078027
C24	C25	1.325942
C24	H46	1.086957
C25	H48	1.083400
C25	H47	1.081367

Total SCF energy

	Value	Units
Total Energy	-1164.99791846	Eh
Nuclear Repulsion	2333.22800635	Eh
Electronic Energy	-3498.22592482	Eh
One Electron Energy	-6222.49038960	Eh
Two Electron Energy	2724.26446478	Eh
Potential Energy	-2325.07561969	Eh
Kinetic Energy	1160.07770123	Eh
Virial Ratio	2.00424128
Dispersion correction	-0.028374173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16605	-0.38524	-0.55129
y	-20.85670	19.16523	-1.69148
z	21.45459	-19.79672	1.65787
μ [Debye]			6.18110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99791846	Eh
Final Single Point Energy	-1165.02629264
Nuclear Repulsion	2333.22800635	Eh
Dispersion correction	-0.028374173	Eh

Report data

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