pefurazoate_CONF304_gas

Title:	pefurazoate_CONF304_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211226
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_CONF304_gas
O	0.346830	-2.140043	0.669395
O	-3.136416	1.566760	-0.747649
O	-1.130809	-2.679635	2.262876
O	0.975820	1.707750	1.345664
N	-0.532378	0.290029	0.403048
N	0.978148	1.495291	-0.917397
N	1.744988	2.743822	-2.563128
C	-0.842269	-0.359975	1.663336
C	-2.223723	-0.024174	2.218813
C	-1.336468	-0.062662	-0.768537
C	-0.589637	-1.863335	1.571283
C	0.485159	1.185139	0.377097
C	-2.352455	1.441803	2.601438
C	-2.051321	1.080892	-1.389351
C	0.827272	-3.484285	0.574164
C	1.820696	-3.819887	1.671764
C	-1.841173	1.779460	-2.530269
C	2.954590	-2.802098	1.818676
C	1.438647	0.627609	-1.882452
C	1.210190	2.755755	-1.382146
C	-2.868148	2.766705	-2.590231
C	-3.619420	2.586211	-1.481238
C	1.907539	1.423999	-2.880738
C	3.721315	-2.585142	0.553065
C	3.858719	-1.416383	-0.059623
H	-0.106896	0.003803	2.388635
H	-3.002873	-0.296263	1.502472
H	-2.393075	-0.650792	3.094406
H	-2.064495	-0.806182	-0.439325
H	-0.740079	-0.555480	-1.533947
H	-1.622573	1.717356	3.363008
H	-2.203841	2.102850	1.749880
H	-3.344941	1.643477	3.003023
H	1.307569	-3.528434	-0.402856
H	-0.006996	-4.188427	0.580441
H	2.235694	-4.804077	1.432659
H	1.302660	-3.933683	2.625482
H	-1.040799	1.622134	-3.235242
H	3.634471	-3.166022	2.594909
H	2.566776	-1.847852	2.181765
H	1.453748	-0.439639	-1.741021
H	0.939627	3.630538	-0.812415
H	-3.019394	3.508392	-3.355886
H	-4.493961	3.084167	-1.097000
H	2.367339	1.117583	-3.806813
H	4.193296	-3.465085	0.121978
H	4.435657	-1.313577	-0.968759
H	3.415195	-0.509812	0.334929

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	1.430692
O1	C11	1.329263
O2	C14	1.351029
O2	C22	1.345632
O3	C11	1.198964
O4	C12	1.204987
N5	C10	1.464091
N5	C8	1.451504
N5	C12	1.355462
N6	C12	1.419488
N6	C19	1.377048
N6	C20	1.363307
N7	C23	1.367198
N7	C20	1.296484
C8	C11	1.527216
C8	C9	1.526346
C8	H26	1.095065
C9	C13	1.520547
C9	H27	1.092818
C9	H28	1.089951
C10	C14	1.484635
C10	H29	1.091433
C10	H30	1.088302
C13	H31	1.090250
C13	H33	1.089482
C13	H32	1.088219
C14	C17	1.354198
C15	C16	1.517974
C15	H35	1.091723
C15	H34	1.089588
C16	C18	1.530749
C16	H36	1.094543
C16	H37	1.091279
C17	C21	1.425807
C17	H38	1.078117
C18	C24	1.495563
C18	H39	1.094174
C18	H40	1.092162
C19	C23	1.360394
C19	H41	1.076684
C20	H42	1.078445
C21	C22	1.351611
C21	H43	1.076663
C22	H44	1.077228
C23	H45	1.078388
C24	C25	1.326749
C24	H46	1.087613
C25	H48	1.083631
C25	H47	1.081644

Total SCF energy

	Value	Units
Total Energy	-1164.99690023	Eh
Nuclear Repulsion	2368.47997877	Eh
Electronic Energy	-3533.47687901	Eh
One Electron Energy	-6293.10226394	Eh
Two Electron Energy	2759.62538493	Eh
Potential Energy	-2325.09531694	Eh
Kinetic Energy	1160.09841671	Eh
Virial Ratio	2.00422247
Dispersion correction	-0.029798715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.95759	-4.61384	-0.65625
y	-11.53563	10.29563	-1.24000
z	7.27136	-7.59909	-0.32772
μ [Debye]			3.66201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99690023	Eh
Final Single Point Energy	-1165.02669895
Nuclear Repulsion	2368.47997877	Eh
Dispersion correction	-0.029798715	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License