pefurazoate_CONF503_octanol

Title:	pefurazoate_CONF503_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211015
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_CONF503_octanol
O	1.104722	-2.064645	1.403482
O	-1.344639	0.007684	-1.677913
O	1.127718	-1.256486	-0.682308
O	2.869608	2.090507	-0.030478
N	0.757155	1.296739	0.227392
N	1.277982	2.905837	-1.413703
N	1.287924	4.704827	-2.683507
C	1.200732	0.279280	1.169216
C	0.560462	0.403393	2.552744
C	-0.684067	1.517036	0.117670
C	1.103053	-1.092647	0.509337
C	1.701339	2.064757	-0.353369
C	0.790452	1.772875	3.173731
C	-1.442931	0.339420	-0.373808
C	1.114957	-3.427818	0.947754
C	-0.283179	-3.948449	0.692185
C	-2.272336	-0.528489	0.256868
C	-1.176418	-3.923664	1.931979
C	0.547704	2.591851	-2.540191
C	1.713262	4.188504	-1.571499
C	-2.706035	-1.462236	-0.731679
C	-2.102835	-1.087464	-1.882093
C	0.569915	3.714806	-3.302864
C	-2.523518	-4.515078	1.667685
C	-3.681401	-3.897903	1.869771
H	2.274482	0.428605	1.314874
H	-0.505618	0.167985	2.525935
H	1.015317	-0.350856	3.194270
H	-0.874932	2.391524	-0.501234
H	-1.076895	1.771298	1.103431
H	0.325725	2.582583	2.608760
H	0.373692	1.804519	4.180613
H	1.855543	1.997766	3.251272
H	1.592845	-3.984229	1.754694
H	1.738906	-3.524026	0.058269
H	-0.173755	-4.978492	0.338914
H	-0.750155	-3.389516	-0.122130
H	-2.548294	-0.504232	1.299091
H	-1.288599	-2.902331	2.303373
H	-0.685788	-4.496224	2.727750
H	0.123895	1.618649	-2.712805
H	2.313488	4.684328	-0.825002
H	-3.368376	-2.301238	-0.595719
H	-2.124080	-1.480632	-2.885796
H	0.113300	3.860375	-4.269117
H	-2.531624	-5.530839	1.279557
H	-4.626874	-4.380140	1.655164
H	-3.730895	-2.885388	2.254379

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	1.437370
O1	C11	1.320711
O2	C14	1.349222
O2	C22	1.347553
O3	C11	1.203108
O4	C12	1.212342
N5	C10	1.462084
N5	C8	1.455684
N5	C12	1.348562
N6	C12	1.418081
N6	C19	1.378720
N6	C20	1.363673
N7	C23	1.370869
N7	C20	1.297715
C8	C9	1.529542
C8	C11	1.525505
C8	H26	1.093825
C9	C13	1.521184
C9	H27	1.092091
C9	H28	1.089651
C10	C14	1.484656
C10	H30	1.091186
C10	H29	1.088210
C13	H33	1.091333
C13	H31	1.091233
C13	H32	1.090184
C14	C17	1.356072
C15	C16	1.513657
C15	H35	1.090757
C15	H34	1.090469
C16	C18	1.528260
C16	H36	1.094423
C16	H37	1.092512
C17	C21	1.427306
C17	H38	1.078411
C18	C24	1.494758
C18	H40	1.096264
C18	H39	1.092538
C19	C23	1.357642
C19	H41	1.075422
C20	H42	1.078597
C21	C22	1.351946
C21	H43	1.077546
C22	H44	1.078171
C23	H45	1.078579
C24	C25	1.327568
C24	H46	1.087419
C25	H48	1.084232
C25	H47	1.082833

Solvation input


CPCM Dielectric	-0.03625784Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1165.02505512	Eh
Nuclear Repulsion	2351.32787821	Eh
Electronic Energy	-3516.35293333	Eh
One Electron Energy	-6259.05815968	Eh
Two Electron Energy	2742.70522635	Eh
Potential Energy	-2325.07104000	Eh
Kinetic Energy	1160.04598488	Eh
Virial Ratio	2.00429213
Dispersion correction	-0.029252297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.90076	9.91290	-1.98785
y	-18.25950	15.81076	-2.44874
z	18.68590	-16.46352	2.22238
μ [Debye]			9.80715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02505512	Eh
Final Single Point Energy	-1165.05430742
CPCM Dielectric	-0.03625784	Eh
Nuclear Repulsion	2351.32787821	Eh
Dispersion correction	-0.029252297	Eh

Report data

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