pefurazoate_CONF58_gas

Title:	pefurazoate_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435536
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_CONF58_gas
O	0.468959	-0.879136	0.789305
O	-3.296059	0.035253	0.288205
O	-1.073809	-0.678005	2.398677
O	0.566955	0.928722	-2.114214
N	-0.334810	1.608611	-0.131925
N	1.984323	1.635450	-0.494194
N	4.168043	1.435541	-0.264834
C	-0.226912	1.310193	1.297257
C	-1.181711	2.131547	2.154296
C	-1.674396	1.537133	-0.717416
C	-0.366327	-0.194004	1.561797
C	0.694690	1.340333	-0.988503
C	-0.978561	3.630430	1.992902
C	-2.318943	0.197251	-0.632554
C	0.472122	-2.306353	0.919106
C	1.573851	-2.856663	0.036593
C	-2.102953	-0.974231	-1.280110
C	1.342267	-2.707835	-1.462366
C	2.398817	2.710763	0.263592
C	3.105734	0.915630	-0.791826
C	-3.001050	-1.919786	-0.707832
C	-3.695723	-1.245739	0.237966
C	3.743498	2.562066	0.386479
C	0.291257	-3.585456	-2.070191
C	-0.362320	-4.586927	-1.494633
H	0.787767	1.562096	1.615733
H	-2.219001	1.857102	1.959730
H	-1.004163	1.851911	3.193325
H	-1.595388	1.844807	-1.757664
H	-2.303229	2.276939	-0.220699
H	-1.668808	4.180597	2.631290
H	0.031581	3.929102	2.278935
H	-1.143308	3.966756	0.968435
H	-0.509845	-2.691544	0.637739
H	0.651958	-2.575315	1.962482
H	1.708868	-3.911896	0.288956
H	2.514479	-2.369985	0.307395
H	-1.383629	-1.141332	-2.063750
H	2.282991	-2.911623	-1.985741
H	1.109177	-1.668036	-1.707583
H	1.722973	3.481328	0.591485
H	3.062433	0.016117	-1.385251
H	-3.104157	-2.959664	-0.968231
H	-4.471602	-1.536494	0.925994
H	4.434135	3.211439	0.900150
H	0.073417	-3.368919	-3.112232
H	-1.083990	-5.171494	-2.048742
H	-0.205450	-4.880283	-0.464470

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	1.433111
O1	C11	1.328101
O2	C14	1.352330
O2	C22	1.342831
O3	C11	1.197980
O4	C12	1.205390
N5	C8	1.463986
N5	C10	1.463694
N5	C12	1.365858
N6	C19	1.379254
N6	C20	1.365389
N6	C12	1.412299
N7	C20	1.294808
N7	C23	1.368761
C8	C9	1.523410
C8	C11	1.533632
C8	H26	1.092912
C9	C13	1.521173
C9	H28	1.090551
C9	H27	1.090480
C10	C14	1.489270
C10	H29	1.087668
C10	H30	1.090629
C13	H31	1.089341
C13	H33	1.090775
C13	H32	1.091516
C14	C17	1.355858
C15	C16	1.515083
C15	H35	1.092390
C15	H34	1.091695
C16	H37	1.093147
C16	H36	1.093359
C16	C18	1.524027
C17	H38	1.076774
C17	C21	1.424133
C18	H40	1.093455
C18	H39	1.095633
C18	C24	1.498096
C19	H41	1.076127
C19	C23	1.358447
C20	H42	1.078495
C21	C22	1.353308
C21	H43	1.076933
C22	H44	1.076991
C23	H45	1.078203
C24	H46	1.086366
C24	C25	1.327168
C25	H48	1.082544
C25	H47	1.081463

Total SCF energy

	Value	Units
Total Energy	-1164.99680323	Eh
Nuclear Repulsion	2433.66154575	Eh
Electronic Energy	-3598.65834898	Eh
One Electron Energy	-6423.61650860	Eh
Two Electron Energy	2824.95815962	Eh
Potential Energy	-2325.07368251	Eh
Kinetic Energy	1160.07687928	Eh
Virial Ratio	2.00424103
Dispersion correction	-0.032241281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.08365	1.17731	-0.90634
y	-6.58622	6.69069	0.10447
z	2.63583	-2.16004	0.47579
μ [Debye]			2.61538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99680323	Eh
Final Single Point Energy	-1165.02904451
Nuclear Repulsion	2433.66154575	Eh
Dispersion correction	-0.032241281	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License