pefurazoate_CONF1762_gas

Title:	pefurazoate_CONF1762_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211280
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_CONF1762_gas
O	0.741372	-1.628320	0.667076
O	-2.463773	0.220840	-1.408242
O	0.434144	-0.537719	-1.261007
O	-0.646492	2.735176	-1.882982
N	-0.215446	1.763228	0.137095
N	1.519890	2.568730	-1.226028
N	3.434168	2.720220	-2.306605
C	0.635835	0.751219	0.749431
C	0.408510	0.611068	2.253061
C	-1.651483	1.643439	0.389536
C	0.557050	-0.543135	-0.067789
C	0.128586	2.353801	-1.050535
C	0.606661	1.924439	2.996161
C	-2.246717	0.368293	-0.089757
C	0.753871	-2.890773	-0.011573
C	1.224113	-3.941863	0.969632
C	-2.569099	-0.780455	0.558676
C	0.277942	-4.189282	2.147071
C	2.424683	3.117019	-0.342721
C	2.189652	2.366828	-2.395545
C	-3.003852	-1.697785	-0.441301
C	-2.909554	-1.026915	-1.612893
C	3.591431	3.199465	-1.036328
C	-1.018206	-4.806513	1.729276
C	-2.222379	-4.304007	1.966170
H	1.674841	1.072047	0.633180
H	-0.576665	0.194754	2.470943
H	1.123364	-0.121336	2.627993
H	-2.146452	2.499316	-0.066363
H	-1.820694	1.719003	1.463930
H	-0.090416	2.696882	2.671201
H	0.467081	1.784549	4.067536
H	1.616024	2.311959	2.848714
H	1.425416	-2.841939	-0.870998
H	-0.251621	-3.103905	-0.383781
H	2.214761	-3.669620	1.342161
H	1.358413	-4.872721	0.410595
H	-2.502974	-0.955891	1.620085
H	0.097615	-3.260868	2.693245
H	0.778894	-4.865354	2.846985
H	2.147434	3.433176	0.648271
H	1.704912	1.936974	-3.257537
H	-3.332315	-2.713728	-0.301862
H	-3.124934	-1.299534	-2.632457
H	4.535926	3.589964	-0.692291
H	-0.941898	-5.749966	1.194012
H	-3.123292	-4.811709	1.648724
H	-2.354623	-3.369525	2.497742

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	1.433356
O1	C11	1.323491
O2	C14	1.344343
O2	C22	1.340707
O3	C11	1.199543
O4	C12	1.199650
N5	C10	1.462969
N5	C8	1.457325
N5	C12	1.370255
N6	C12	1.418703
N6	C19	1.378224
N6	C20	1.362760
N7	C23	1.366752
N7	C20	1.296771
C8	C11	1.532778
C8	C9	1.527161
C8	H26	1.093608
C9	C13	1.521974
C9	H27	1.091494
C9	H28	1.089957
C10	C14	1.486614
C10	H30	1.090259
C10	H29	1.088744
C13	H33	1.091204
C13	H31	1.090038
C13	H32	1.089448
C14	C17	1.357946
C15	C16	1.512839
C15	H35	1.093151
C15	H34	1.091773
C16	C18	1.530627
C16	H37	1.094100
C16	H36	1.092830
C17	C21	1.424942
C17	H38	1.077840
C18	C24	1.495168
C18	H40	1.094489
C18	H39	1.092143
C19	C23	1.359849
C19	H41	1.076516
C20	H42	1.078322
C21	C22	1.353361
C21	H43	1.076788
C22	H44	1.077135
C23	H45	1.078388
C24	C25	1.326146
C24	H46	1.087398
C25	H48	1.083196
C25	H47	1.081747

Total SCF energy

	Value	Units
Total Energy	-1164.99424948	Eh
Nuclear Repulsion	2375.07779166	Eh
Electronic Energy	-3540.07204114	Eh
One Electron Energy	-6306.64580977	Eh
Two Electron Energy	2766.57376863	Eh
Potential Energy	-2325.08446519	Eh
Kinetic Energy	1160.09021571	Eh
Virial Ratio	2.00422729
Dispersion correction	-0.029417295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07842	0.62597	-0.45244
y	-18.87463	17.27741	-1.59722
z	22.29401	-19.95178	2.34223
μ [Debye]			7.29715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99424948	Eh
Final Single Point Energy	-1165.02366677
Nuclear Repulsion	2375.07779166	Eh
Dispersion correction	-0.029417295	Eh

Report data

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