pefurazoate_CONF202_gas

Title:	pefurazoate_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211267
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_CONF202_gas
O	-0.028859	-0.935477	0.661546
O	-3.675508	0.424141	-0.108622
O	-1.735625	-0.606299	2.070931
O	0.375146	0.822132	-2.207963
N	-0.501072	1.627123	-0.260563
N	1.814950	1.348796	-0.541840
N	3.954142	0.894174	-0.261791
C	-0.504766	1.293470	1.167645
C	-1.377108	2.232727	1.992188
C	-1.806492	1.748298	-0.908482
C	-0.864398	-0.183745	1.365630
C	0.517361	1.217370	-1.079074
C	-1.040666	2.187186	3.477059
C	-2.612432	0.494943	-0.940038
C	-0.243492	-2.348579	0.611126
C	0.831393	-2.926385	-0.283240
C	-2.501239	-0.662288	-1.639505
C	2.229621	-2.818662	0.309515
C	2.317128	2.324576	0.294693
C	2.861806	0.526947	-0.853323
C	-3.565446	-1.499841	-1.196074
C	-4.237975	-0.784022	-0.264844
C	3.631875	2.020373	0.446855
C	3.345989	-3.221417	-0.601252
C	3.234709	-3.677895	-1.842591
H	0.519149	1.396713	1.533498
H	-1.214249	3.247988	1.620683
H	-2.434716	2.005161	1.852610
H	-1.638985	2.106162	-1.922272
H	-2.368834	2.527107	-0.393228
H	-1.646166	2.908385	4.024658
H	-1.234720	1.206396	3.905852
H	0.006604	2.436795	3.657248
H	-1.240444	-2.544753	0.210046
H	-0.198032	-2.768774	1.619724
H	0.786407	-2.422285	-1.253139
H	0.588828	-3.975875	-0.470541
H	-1.748573	-0.882106	-2.377945
H	2.285965	-3.425876	1.220569
H	2.423311	-1.794193	0.642030
H	1.721278	3.147772	0.649619
H	2.746277	-0.327063	-1.503376
H	-3.800238	-2.496454	-1.530977
H	-5.101387	-0.997601	0.342435
H	4.370418	2.557435	1.020332
H	4.340178	-3.106858	-0.180867
H	4.110880	-3.933019	-2.422480
H	2.280702	-3.817739	-2.334506

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	1.430198
O1	C11	1.326258
O2	C14	1.351442
O2	C22	1.341802
O3	C11	1.197931
O4	C12	1.204503
N5	C8	1.466668
N5	C10	1.462397
N5	C12	1.369330
N6	C12	1.410543
N6	C19	1.379897
N6	C20	1.366881
N7	C23	1.369072
N7	C20	1.295362
C8	C11	1.533198
C8	C9	1.524157
C8	H26	1.092204
C9	C13	1.523190
C9	H27	1.093295
C9	H28	1.090781
C10	C14	1.490448
C10	H30	1.090073
C10	H29	1.088070
C13	H33	1.091580
C13	H31	1.089322
C13	H32	1.087874
C14	C17	1.356761
C15	C16	1.512986
C15	H35	1.093572
C15	H34	1.092366
C16	C18	1.522499
C16	H36	1.094004
C16	H37	1.093320
C17	C21	1.425013
C17	H38	1.077089
C18	C24	1.495990
C18	H39	1.096313
C18	H40	1.094358
C19	C23	1.358033
C19	H41	1.076411
C20	H42	1.079467
C21	C22	1.353470
C21	H43	1.077277
C22	H44	1.076979
C23	H45	1.078312
C24	C25	1.327282
C24	H46	1.085476
C25	H48	1.082435
C25	H47	1.081219

Total SCF energy

	Value	Units
Total Energy	-1164.99729814	Eh
Nuclear Repulsion	2408.32980921	Eh
Electronic Energy	-3573.32710735	Eh
One Electron Energy	-6373.09038423	Eh
Two Electron Energy	2799.76327688	Eh
Potential Energy	-2325.07478622	Eh
Kinetic Energy	1160.07748808	Eh
Virial Ratio	2.00424093
Dispersion correction	-0.030395690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.35504	-4.32914	-0.97410
y	-7.84863	8.04775	0.19912
z	7.39635	-6.77603	0.62033
μ [Debye]			2.97870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99729814	Eh
Final Single Point Energy	-1165.02769383
Nuclear Repulsion	2408.32980921	Eh
Dispersion correction	-0.030395690	Eh

Report data

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