pefurazoate_CONF1192_octanol

Title:	pefurazoate_CONF1192_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211067
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_CONF1192_octanol
O	0.054648	-1.670974	0.643766
O	-2.683573	0.326714	-1.753268
O	0.005882	-0.818417	-1.415636
O	-0.422928	3.862697	-0.991945
N	-0.405241	1.717629	-0.245117
N	1.512742	2.710936	-1.188064
N	3.557458	3.432917	-1.572005
C	0.342515	0.673085	0.445239
C	0.139431	0.711704	1.962500
C	-1.848116	1.762578	0.008537
C	0.087842	-0.679847	-0.220699
C	0.154015	2.814070	-0.801976
C	0.457036	2.077449	2.551282
C	-2.534807	0.523446	-0.425365
C	-0.134083	-3.003579	0.142397
C	-0.162981	-3.948640	1.321077
C	-3.063464	-0.522823	0.256389
C	1.153876	-4.015560	2.095701
C	2.157926	1.705610	-1.878451
C	2.407835	3.731995	-1.051017
C	-3.562768	-1.430069	-0.725638
C	-3.294582	-0.860867	-1.923394
C	3.411810	2.175796	-2.100208
C	1.079091	-4.980227	3.235581
C	1.816231	-6.077590	3.356101
H	1.408325	0.854187	0.283852
H	-0.868619	0.401649	2.244134
H	0.814217	-0.023986	2.400956
H	-2.260212	2.623652	-0.513812
H	-2.045319	1.922419	1.070132
H	1.463980	2.405087	2.284411
H	-0.240272	2.852686	2.230719
H	0.408527	2.036930	3.639560
H	0.678182	-3.256644	-0.543815
H	-1.073769	-3.050814	-0.412574
H	-0.401385	-4.939300	0.925472
H	-0.985607	-3.678344	1.989479
H	-3.094662	-0.637120	1.328102
H	1.399008	-3.023220	2.486689
H	1.964922	-4.298913	1.418879
H	1.669377	0.793659	-2.174720
H	2.156086	4.650231	-0.544503
H	-4.051808	-2.375732	-0.558604
H	-3.484603	-1.166178	-2.939856
H	4.215860	1.680630	-2.621213
H	0.349586	-4.749904	4.008085
H	1.706878	-6.743676	4.202543
H	2.553401	-6.356289	2.611356

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	1.436254
O1	C11	1.315574
O2	C14	1.350615
O2	C22	1.346337
O3	C11	1.205734
O4	C12	1.211846
N5	C10	1.465691
N5	C8	1.458356
N5	C12	1.350941
N6	C12	1.416277
N6	C19	1.379702
N6	C20	1.364747
N7	C23	1.371337
N7	C20	1.297116
C8	C9	1.531279
C8	C11	1.529299
C8	H26	1.093067
C9	C13	1.520788
C9	H27	1.091612
C9	H28	1.090330
C10	C14	1.481642
C10	H30	1.091523
C10	H29	1.088173
C13	H31	1.092018
C13	H32	1.090867
C13	H33	1.090112
C14	C17	1.356077
C15	C16	1.511047
C15	H34	1.093025
C15	H35	1.092352
C16	C18	1.529259
C16	H37	1.093862
C16	H36	1.093045
C17	C21	1.427157
C17	H38	1.078242
C18	C24	1.495159
C18	H39	1.094395
C18	H40	1.093697
C19	C23	1.357378
C19	H41	1.076155
C20	H42	1.078467
C21	C22	1.352972
C21	H43	1.077654
C22	H44	1.078201
C23	H45	1.078486
C24	C25	1.327443
C24	H46	1.087193
C25	H48	1.084314
C25	H47	1.082632

Solvation input


CPCM Dielectric	-0.03702830Eh
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	-1165.02694651	Eh
Nuclear Repulsion	2309.78655863	Eh
Electronic Energy	-3474.81350514	Eh
One Electron Energy	-6175.61722962	Eh
Two Electron Energy	2700.80372448	Eh
Potential Energy	-2325.05958203	Eh
Kinetic Energy	1160.03263552	Eh
Virial Ratio	2.00430532
Dispersion correction	-0.027170348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.98521	-3.30306	-1.31786
y	-22.57321	19.69264	-2.88057
z	21.35626	-19.12219	2.23408
μ [Debye]			9.85272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02694651	Eh
Final Single Point Energy	-1165.05411685
CPCM Dielectric	-0.0370283	Eh
Nuclear Repulsion	2309.78655863	Eh
Dispersion correction	-0.027170348	Eh

Report data

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