pefurazoate_CONF2330_octanol

Title:	pefurazoate_CONF2330_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211042
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_CONF2330_octanol
O	0.282875	-2.121679	-0.604782
O	-2.056901	2.634276	0.984118
O	-1.049910	-2.355398	-2.378861
O	0.748364	0.291657	-2.175367
N	-0.471407	0.425846	-0.288617
N	1.438382	1.777136	-0.607558
N	3.382467	2.776969	-0.343922
C	-1.427803	-0.528815	-0.842599
C	-2.403901	0.103086	-1.835197
C	-0.593535	0.698859	1.140701
C	-0.711301	-1.756038	-1.391018
C	0.548219	0.785561	-1.084011
C	-3.713125	-0.663069	-1.953941
C	-1.869247	1.384704	1.464758
C	1.130179	-3.195923	-1.035669
C	2.316425	-3.255825	-0.102558
C	-2.969506	0.986204	2.146224
C	1.953923	-3.591078	1.343636
C	1.171920	3.003827	-0.036455
C	2.789622	1.709629	-0.782773
C	-3.896800	2.071083	2.083472
C	-3.287589	3.038616	1.363627
C	2.383931	3.596862	0.113562
C	3.169543	-3.738200	2.200731
C	3.441979	-2.999112	3.269310
H	-2.014825	-0.888485	0.009883
H	-2.624205	1.110397	-1.475932
H	-1.936838	0.217377	-2.814044
H	0.267577	1.265352	1.491122
H	-0.570476	-0.250059	1.680580
H	-3.574263	-1.670782	-2.342284
H	-4.212261	-0.741256	-0.985430
H	-4.394721	-0.143477	-2.628576
H	1.460820	-3.013446	-2.060444
H	0.571362	-4.135505	-1.022920
H	2.865221	-2.310757	-0.145548
H	2.991161	-4.020316	-0.497943
H	-3.105870	0.032979	2.631555
H	1.390042	-4.530480	1.353843
H	1.298760	-2.824613	1.762989
H	0.175565	3.354369	0.167292
H	3.268934	0.846350	-1.217376
H	-4.884288	2.118002	2.512548
H	-3.588650	4.026234	1.053381
H	2.588827	4.575077	0.519152
H	3.876138	-4.508232	1.900998
H	4.344315	-3.149054	3.848626
H	2.772013	-2.216792	3.608669

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	1.434429
O1	C11	1.319184
O2	C14	1.351909
O2	C22	1.349856
O3	C11	1.204044
O4	C12	1.214519
N5	C8	1.460468
N5	C10	1.460274
N5	C12	1.342268
N6	C12	1.415139
N6	C19	1.379105
N6	C20	1.364224
N7	C23	1.370617
N7	C20	1.297409
C8	C9	1.528829
C8	C11	1.523225
C8	H26	1.095757
C9	C13	1.521565
C9	H27	1.091916
C9	H28	1.090574
C10	C14	1.484196
C10	H30	1.091992
C10	H29	1.088680
C13	H32	1.092366
C13	H33	1.090725
C13	H31	1.088843
C14	C17	1.354167
C15	C16	1.510452
C15	H35	1.093276
C15	H34	1.092147
C16	C18	1.528162
C16	H36	1.093700
C16	H37	1.093638
C17	C21	1.428557
C17	H38	1.078322
C18	C24	1.494653
C18	H39	1.095693
C18	H40	1.092046
C19	C23	1.357633
C19	H41	1.075693
C20	H42	1.078828
C21	C22	1.351087
C21	H43	1.077701
C22	H44	1.078091
C23	H45	1.078606
C24	C25	1.327529
C24	H46	1.087228
C25	H48	1.084455
C25	H47	1.082728

Solvation input


CPCM Dielectric	-0.03770594Eh
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	-1165.02737192	Eh
Nuclear Repulsion	2304.38616746	Eh
Electronic Energy	-3469.41353938	Eh
One Electron Energy	-6164.87305894	Eh
Two Electron Energy	2695.45951956	Eh
Potential Energy	-2325.07850674	Eh
Kinetic Energy	1160.05113482	Eh
Virial Ratio	2.00428967
Dispersion correction	-0.025645452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.91926	0.96676	-1.95249
y	-15.79317	15.40170	-0.39147
z	7.07460	-4.63794	2.43665
μ [Debye]			7.99869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02737192	Eh
Final Single Point Energy	-1165.05301737
CPCM Dielectric	-0.03770594	Eh
Nuclear Repulsion	2304.38616746	Eh
Dispersion correction	-0.025645452	Eh

Report data

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