pefurazoate_CONF1610_octanol

Title:	pefurazoate_CONF1610_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211057
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_CONF1610_octanol
O	0.464238	-1.721707	0.493899
O	-2.500039	0.177007	-1.560042
O	0.313431	-0.782688	-1.525535
O	-0.445973	3.832792	-0.793800
N	-0.206166	1.659467	-0.177705
N	1.535477	2.841429	-1.241318
N	3.466480	3.743588	-1.794120
C	0.675261	0.639048	0.380241
C	0.625090	0.593859	1.909481
C	-1.618192	1.582339	0.207023
C	0.439035	-0.695814	-0.329627
C	0.218647	2.821809	-0.721396
C	0.907651	1.951225	2.533870
C	-2.257099	0.322520	-0.239581
C	0.251055	-3.040602	-0.035878
C	-0.285574	-3.921410	1.068709
C	-2.664300	-0.785393	0.427191
C	0.650460	-4.087111	2.255732
C	2.173694	1.927741	-2.054652
C	2.361571	3.923224	-1.138953
C	-3.182121	-1.678728	-0.557594
C	-3.047059	-1.039193	-1.742536
C	3.356803	2.508008	-2.379364
C	0.139210	-4.978225	3.344497
C	-1.030584	-5.607104	3.375060
H	1.703893	0.902156	0.121496
H	-0.325868	0.198402	2.271749
H	1.389319	-0.110680	2.239389
H	-2.136492	2.439600	-0.217767
H	-1.724272	1.663943	1.290350
H	0.129487	2.686289	2.322831
H	0.972761	1.860398	3.618178
H	1.857109	2.363752	2.186318
H	1.200576	-3.417340	-0.425384
H	-0.461392	-3.001140	-0.860512
H	-0.485898	-4.896620	0.616139
H	-1.253070	-3.532113	1.398245
H	-2.598469	-0.949770	1.491046
H	0.880743	-3.112814	2.699054
H	1.615886	-4.478072	1.914385
H	1.725466	0.994349	-2.348402
H	2.099263	4.791960	-0.555698
H	-3.596334	-2.661538	-0.401180
H	-3.299084	-1.311191	-2.755238
H	4.134298	2.107010	-3.010411
H	0.813849	-5.102135	4.187066
H	-1.306733	-6.228433	4.217850
H	-1.759959	-5.536606	2.577143

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	1.437218
O1	C11	1.315784
O2	C14	1.350486
O2	C22	1.345986
O3	C11	1.205620
O4	C12	1.212043
N5	C10	1.465531
N5	C8	1.459271
N5	C12	1.351704
N6	C12	1.415890
N6	C19	1.379731
N6	C20	1.364987
N7	C23	1.371568
N7	C20	1.297049
C8	C9	1.530730
C8	C11	1.530220
C8	H26	1.092821
C9	C13	1.520574
C9	H27	1.091763
C9	H28	1.090532
C10	C14	1.481486
C10	H30	1.091563
C10	H29	1.088107
C13	H33	1.091990
C13	H31	1.091053
C13	H32	1.090052
C14	C17	1.355680
C15	C16	1.511260
C15	H34	1.093269
C15	H35	1.090486
C16	C18	1.520737
C16	H37	1.093707
C16	H36	1.093610
C17	C21	1.426880
C17	H38	1.078490
C18	C24	1.496954
C18	H40	1.096091
C18	H39	1.094906
C19	C23	1.357164
C19	H41	1.076298
C20	H42	1.078747
C21	C22	1.353268
C21	H43	1.077939
C22	H44	1.078455
C23	H45	1.078665
C24	C25	1.328473
C24	H46	1.086469
C25	H48	1.083342
C25	H47	1.082868

Solvation input


CPCM Dielectric	-0.03658044Eh
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	-1165.02537988	Eh
Nuclear Repulsion	2327.20828584	Eh
Electronic Energy	-3492.23366572	Eh
One Electron Energy	-6210.42131523	Eh
Two Electron Energy	2718.18764951	Eh
Potential Energy	-2325.05317308	Eh
Kinetic Energy	1160.02779320	Eh
Virial Ratio	2.00430816
Dispersion correction	-0.028052822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69222	-0.06764	-0.75986
y	-22.76934	19.65428	-3.11507
z	21.15809	-18.95359	2.20450
μ [Debye]			9.89045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02537988	Eh
Final Single Point Energy	-1165.0534327
CPCM Dielectric	-0.03658044	Eh
Nuclear Repulsion	2327.20828584	Eh
Dispersion correction	-0.028052822	Eh

Report data

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