pefurazoate_CONF64_octanol

Title:	pefurazoate_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210995
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_CONF64_octanol
O	0.062083	-1.095259	0.202471
O	-3.655185	0.322989	0.132386
O	-1.455240	-1.089394	1.842776
O	0.191939	1.372660	-2.268126
N	-0.508320	1.599220	-0.112907
N	1.776545	1.501424	-0.661068
N	3.933640	1.066458	-0.736727
C	-0.354874	0.981478	1.207678
C	-1.146940	1.687712	2.299196
C	-1.878787	1.819125	-0.575973
C	-0.677132	-0.513148	1.128295
C	0.429388	1.467365	-1.085428
C	-0.776405	3.154469	2.445492
C	-2.671318	0.571424	-0.763362
C	-0.136895	-2.495150	-0.048240
C	0.842128	-2.918814	-1.117189
C	-2.611717	-0.441027	-1.664674
C	2.309445	-2.857920	-0.684381
C	2.364774	2.272849	0.318873
C	2.780381	0.809219	-1.272242
C	-3.621816	-1.374813	-1.288536
C	-4.217706	-0.856252	-0.189736
C	3.689623	1.986775	0.250688
C	2.620364	-3.809213	0.425856
C	3.041732	-3.457630	1.634796
H	0.697057	1.032861	1.495459
H	-2.221646	1.577531	2.147850
H	-0.928036	1.171925	3.235278
H	-1.833509	2.380587	-1.506301
H	-2.383503	2.467568	0.139926
H	0.277232	3.276931	2.702405
H	-0.967429	3.732406	1.540067
H	-1.356951	3.610653	3.247390
H	-1.164818	-2.657337	-0.379204
H	0.014574	-3.060492	0.874495
H	0.692458	-2.309719	-2.012771
H	0.586142	-3.943494	-1.400323
H	-1.925258	-0.515566	-2.492481
H	2.578943	-1.841797	-0.388230
H	2.929253	-3.101809	-1.552428
H	1.814141	2.971078	0.925413
H	2.594047	0.128672	-2.088073
H	-3.868914	-2.305397	-1.773423
H	-5.026691	-1.195339	0.437335
H	4.483041	2.400171	0.853119
H	2.471735	-4.863903	0.205967
H	3.251313	-4.195458	2.399199
H	3.204456	-2.420115	1.905360

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	1.436016
O1	C11	1.320016
O2	C14	1.353543
O2	C22	1.345660
O3	C11	1.203326
O4	C12	1.210011
N5	C8	1.465979
N5	C10	1.463205
N5	C12	1.357380
N6	C12	1.412825
N6	C19	1.378911
N6	C20	1.363953
N7	C23	1.371684
N7	C20	1.297287
C8	C11	1.531032
C8	C9	1.522349
C8	H26	1.091795
C9	C13	1.519893
C9	H28	1.090965
C9	H27	1.090889
C10	C14	1.489959
C10	H30	1.089829
C10	H29	1.087566
C13	H31	1.091399
C13	H32	1.091007
C13	H33	1.090036
C14	C17	1.356824
C15	C16	1.510175
C15	H35	1.092700
C15	H34	1.092002
C16	C18	1.531029
C16	H37	1.093464
C16	H36	1.093373
C17	C21	1.426091
C17	H38	1.077983
C18	C24	1.494743
C18	H40	1.094143
C18	H39	1.092172
C19	C23	1.357097
C19	H41	1.076388
C20	H42	1.078631
C21	C22	1.353274
C21	H43	1.078035
C22	H44	1.078265
C23	H45	1.078578
C24	C25	1.327666
C24	H46	1.087572
C25	H48	1.084491
C25	H47	1.082879

Solvation input


CPCM Dielectric	-0.03338011Eh
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	-1165.02369850	Eh
Nuclear Repulsion	2408.76237771	Eh
Electronic Energy	-3573.78607621	Eh
One Electron Energy	-6374.08849992	Eh
Two Electron Energy	2800.30242371	Eh
Potential Energy	-2325.06659952	Eh
Kinetic Energy	1160.04290101	Eh
Virial Ratio	2.00429363
Dispersion correction	-0.030489459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.69967	-4.87387	-1.17420
y	-6.86340	7.00420	0.14080
z	8.09018	-7.34755	0.74264
μ [Debye]			3.54950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.0236985	Eh
Final Single Point Energy	-1165.05418796
CPCM Dielectric	-0.03338011	Eh
Nuclear Repulsion	2408.76237771	Eh
Dispersion correction	-0.030489459	Eh

Report data

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