pefurazoate_CONF1688_octanol

Title:	pefurazoate_CONF1688_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211053
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_CONF1688_octanol
O	0.571298	-1.472685	0.839910
O	-2.301315	-0.073594	-1.635197
O	0.554134	-0.751818	-1.270450
O	-0.529531	3.870856	-1.077215
N	-0.248043	1.766976	-0.267145
N	1.534790	2.963095	-1.240442
N	3.467265	3.923804	-1.678720
C	0.616275	0.875863	0.500335
C	0.374063	0.978150	2.008234
C	-1.690231	1.639390	-0.032773
C	0.552180	-0.536362	-0.084222
C	0.173496	2.908956	-0.855322
C	0.486255	2.407000	2.515899
C	-2.192093	0.278361	-0.334978
C	0.499119	-2.845059	0.421734
C	0.077113	-3.669112	1.617583
C	-2.575110	-0.756061	0.453477
C	-0.011773	-5.142374	1.248600
C	2.308972	2.011294	-1.871829
C	2.286974	4.100134	-1.170709
C	-2.930366	-1.822186	-0.425855
C	-2.735920	-1.347056	-1.677852
C	3.489437	2.628804	-2.130065
C	-0.503256	-6.046617	2.334503
C	-0.873501	-5.690895	3.559253
H	1.651861	1.186983	0.341261
H	-0.588198	0.548441	2.292306
H	1.132978	0.370441	2.502040
H	-2.203096	2.372844	-0.651900
H	-1.934369	1.883928	1.002967
H	0.436569	2.421972	3.604863
H	1.436976	2.862196	2.230315
H	-0.314047	3.053910	2.153223
H	1.477856	-3.154610	0.045809
H	-0.223741	-2.947236	-0.390001
H	-0.895637	-3.314679	1.970432
H	0.787780	-3.531716	2.436922
H	-2.597400	-0.762969	1.531666
H	0.968377	-5.503419	0.917512
H	-0.666020	-5.270738	0.378336
H	1.946707	1.025894	-2.108390
H	1.914634	5.007173	-0.721032
H	-3.279270	-2.806509	-0.158846
H	-2.871250	-1.779513	-2.656398
H	4.352496	2.211486	-2.624587
H	-0.555199	-7.097159	2.063077
H	-1.220401	-6.429326	4.271112
H	-0.852351	-4.665256	3.907544

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	1.436486
O1	C11	1.315707
O2	C14	1.351433
O2	C22	1.346256
O3	C11	1.205638
O4	C12	1.211914
N5	C10	1.466668
N5	C8	1.459505
N5	C12	1.351949
N6	C12	1.415758
N6	C19	1.379831
N6	C20	1.365101
N7	C23	1.371579
N7	C20	1.297017
C8	C9	1.530650
C8	C11	1.529769
C8	H26	1.092949
C9	C13	1.520501
C9	H27	1.091464
C9	H28	1.090462
C10	C14	1.481753
C10	H30	1.091861
C10	H29	1.088257
C13	H32	1.092077
C13	H33	1.091105
C13	H31	1.090200
C14	C17	1.355873
C15	C16	1.512352
C15	H34	1.093191
C15	H35	1.091733
C16	C18	1.521365
C16	H36	1.093786
C16	H37	1.093271
C17	C21	1.426904
C17	H38	1.078442
C18	C24	1.496127
C18	H40	1.096301
C18	H39	1.095749
C19	C23	1.357020
C19	H41	1.076202
C20	H42	1.078687
C21	C22	1.353165
C21	H43	1.077924
C22	H44	1.078372
C23	H45	1.078692
C24	C25	1.328018
C24	H46	1.086282
C25	H48	1.083369
C25	H47	1.082757

Solvation input


CPCM Dielectric	-0.03663056Eh
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	-1165.02583022	Eh
Nuclear Repulsion	2313.26076907	Eh
Electronic Energy	-3478.28659929	Eh
One Electron Energy	-6182.55333691	Eh
Two Electron Energy	2704.26673762	Eh
Potential Energy	-2325.05218383	Eh
Kinetic Energy	1160.02635361	Eh
Virial Ratio	2.00430980
Dispersion correction	-0.027604808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30178	1.38565	-0.91614
y	-22.83265	19.78547	-3.04718
z	20.85673	-18.59651	2.26023
μ [Debye]			9.92057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02583022	Eh
Final Single Point Energy	-1165.05343503
CPCM Dielectric	-0.03663056	Eh
Nuclear Repulsion	2313.26076907	Eh
Dispersion correction	-0.027604808	Eh

Report data

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