pefurazoate_CONF21_gas

Title:	pefurazoate_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211264
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_CONF21_gas
O	-0.096080	-1.203406	-0.306682
O	-3.514539	0.188824	0.235203
O	-1.221694	-1.559191	1.596815
O	0.089501	1.570064	-2.200775
N	-0.431201	1.481786	0.018733
N	1.792857	1.339750	-0.725499
N	3.905305	0.776340	-1.008441
C	-0.223659	0.607977	1.174377
C	-0.892820	1.118988	2.443518
C	-1.814143	1.834846	-0.302582
C	-0.606078	-0.839449	0.861684
C	0.420864	1.453791	-1.049118
C	-0.420999	2.510194	2.837300
C	-2.678701	0.689948	-0.702905
C	-0.268454	-2.554571	-0.732158
C	0.723296	-3.509466	-0.090743
C	-2.793456	-0.027920	-1.847141
C	2.179546	-3.065808	-0.220886
C	2.496964	1.934223	0.299369
C	2.705066	0.669528	-1.486100
C	-3.760231	-1.041935	-1.587386
C	-4.157369	-0.857691	-0.306340
C	3.791412	1.573557	0.098613
C	2.688458	-2.079004	0.791651
C	2.247942	-1.900835	2.031628
H	0.850025	0.560397	1.375166
H	-1.979751	1.085903	2.357550
H	-0.649197	0.414947	3.239759
H	-1.789680	2.571009	-1.102939
H	-2.247374	2.333671	0.565051
H	-0.641263	3.257958	2.074393
H	-0.903525	2.832350	3.759322
H	0.655997	2.527774	3.014132
H	-0.109770	-2.518430	-1.810534
H	-1.296139	-2.876265	-0.553875
H	0.594985	-4.467537	-0.602058
H	0.457395	-3.695704	0.950613
H	-2.240599	0.143190	-2.755302
H	2.350042	-2.660522	-1.223166
H	2.827564	-3.946926	-0.165592
H	2.030164	2.577939	1.024494
H	2.413696	0.115913	-2.364239
H	-4.115078	-1.799957	-2.265529
H	-4.863318	-1.370649	0.324935
H	4.652108	1.852352	0.685108
H	3.540558	-1.492853	0.463099
H	2.734134	-1.192432	2.689246
H	1.411612	-2.445913	2.450704

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	1.427021
O1	C11	1.325761
O2	C14	1.352700
O2	C22	1.342272
O3	C11	1.198928
O4	C12	1.204008
N5	C8	1.463601
N5	C10	1.463019
N5	C12	1.366420
N6	C12	1.414249
N6	C19	1.378230
N6	C20	1.363758
N7	C23	1.368976
N7	C20	1.296202
C8	C11	1.529400
C8	C9	1.523032
C8	H26	1.093333
C9	C13	1.520899
C9	H27	1.090827
C9	H28	1.090425
C10	C14	1.489467
C10	H30	1.090551
C10	H29	1.087707
C13	H33	1.091558
C13	H31	1.090731
C13	H32	1.089376
C14	C17	1.355647
C15	C16	1.518817
C15	H35	1.091517
C15	H34	1.090588
C16	C18	1.527885
C16	H36	1.093530
C16	H37	1.090784
C17	C21	1.424905
C17	H38	1.076887
C18	C24	1.502666
C18	H40	1.095150
C18	H39	1.094482
C19	C23	1.358668
C19	H41	1.076141
C20	H42	1.078199
C21	C22	1.353788
C21	H43	1.077215
C22	H44	1.077032
C23	H45	1.078193
C24	C25	1.327909
C24	H46	1.085170
C25	H48	1.082674
C25	H47	1.081979

Total SCF energy

	Value	Units
Total Energy	-1164.99480094	Eh
Nuclear Repulsion	2462.59937105	Eh
Electronic Energy	-3627.59417199	Eh
One Electron Energy	-6481.82894715	Eh
Two Electron Energy	2854.23477516	Eh
Potential Energy	-2325.08250224	Eh
Kinetic Energy	1160.08770130	Eh
Virial Ratio	2.00422994
Dispersion correction	-0.033340287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58594	-4.41992	-0.83398
y	-6.69397	6.50991	-0.18406
z	11.11184	-10.53954	0.57230
μ [Debye]			2.61315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99480094	Eh
Final Single Point Energy	-1165.02814123
Nuclear Repulsion	2462.59937105	Eh
Dispersion correction	-0.033340287	Eh

Report data

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