pefurazoate_CONF577_gas

Title:	pefurazoate_CONF577_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211157
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_CONF577_gas
O	0.070100	-2.632040	0.815550
O	-3.882117	0.454097	-0.010381
O	0.379692	-1.913127	-1.283518
O	-0.359713	2.613508	-1.626619
N	-0.546283	0.579650	-0.646055
N	1.486095	1.761585	-0.609546
N	3.627396	1.252504	-0.486916
C	-0.162754	-0.313496	0.431763
C	-1.119442	-0.274295	1.628407
C	-1.832458	0.370322	-1.310809
C	0.115164	-1.706371	-0.130138
C	0.122977	1.704313	-0.999239
C	-1.259833	1.125778	2.207090
C	-2.990434	1.137892	-0.766038
C	0.476184	-3.970107	0.512588
C	1.886254	-4.264460	0.992582
C	-3.387589	2.429913	-0.877117
C	2.992606	-3.456023	0.317538
C	2.124517	2.877861	-0.122001
C	2.453968	0.821184	-0.828557
C	-4.595840	2.545543	-0.130225
C	-4.842689	1.314241	0.371349
C	3.435565	2.530528	-0.035267
C	3.271999	-2.081572	0.850207
C	2.818748	-1.531839	1.970566
H	0.807618	0.013631	0.816259
H	-2.097091	-0.680707	1.366893
H	-0.712753	-0.935662	2.393518
H	-2.058841	-0.695604	-1.274691
H	-1.704297	0.616019	-2.364444
H	-1.871621	1.102976	3.108244
H	-0.286905	1.537490	2.484002
H	-1.730590	1.821991	1.513885
H	0.386033	-4.159706	-0.557989
H	-0.235920	-4.612576	1.031969
H	2.052902	-5.324907	0.783692
H	1.944792	-4.168566	2.079602
H	-2.874080	3.203916	-1.420257
H	2.791672	-3.385609	-0.756039
H	3.929892	-4.018787	0.386632
H	1.593335	3.783060	0.114126
H	2.229132	-0.139077	-1.265572
H	-5.198092	3.427784	0.008411
H	-5.634594	0.914590	0.982676
H	4.255660	3.130628	0.324398
H	3.960469	-1.493772	0.250105
H	3.137581	-0.537736	2.255051
H	2.135482	-2.031373	2.645323

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	1.430774
O1	C11	1.324092
O2	C14	1.354139
O2	C22	1.344717
O3	C11	1.201253
O4	C12	1.205500
N5	C10	1.462861
N5	C8	1.451377
N5	C12	1.355550
N6	C12	1.418884
N6	C19	1.375265
N6	C20	1.367150
N7	C23	1.368989
N7	C20	1.296028
C8	C9	1.532562
C8	C11	1.527440
C8	H26	1.093833
C9	C13	1.521443
C9	H27	1.090577
C9	H28	1.090045
C10	C14	1.492263
C10	H29	1.090299
C10	H30	1.089467
C13	H32	1.092143
C13	H31	1.089442
C13	H33	1.089430
C14	C17	1.356241
C15	C16	1.518333
C15	H34	1.090968
C15	H35	1.090695
C16	C18	1.527504
C16	H36	1.093597
C16	H37	1.092811
C17	C21	1.425163
C17	H38	1.075999
C18	C24	1.500304
C18	H40	1.095437
C18	H39	1.094486
C19	C23	1.359047
C19	H41	1.075777
C20	H42	1.078719
C21	C22	1.352263
C21	H43	1.077161
C22	H44	1.077291
C23	H45	1.077977
C24	C25	1.327723
C24	H46	1.086104
C25	H48	1.082443
C25	H47	1.082048

Total SCF energy

	Value	Units
Total Energy	-1164.99707483	Eh
Nuclear Repulsion	2368.99085471	Eh
Electronic Energy	-3533.98792954	Eh
One Electron Energy	-6294.64519069	Eh
Two Electron Energy	2760.65726115	Eh
Potential Energy	-2325.06138851	Eh
Kinetic Energy	1160.06431368	Eh
Virial Ratio	2.00425214
Dispersion correction	-0.030694827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.35043	-5.33549	-0.98507
y	-12.17093	11.02412	-1.14681
z	13.56880	-12.30841	1.26039
μ [Debye]			5.00296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99707483	Eh
Final Single Point Energy	-1165.02776966
Nuclear Repulsion	2368.99085471	Eh
Dispersion correction	-0.030694827	Eh

Report data

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