pefurazoate_CONF1593_octanol

Title:	pefurazoate_CONF1593_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211059
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_CONF1593_octanol
O	0.188639	-1.531420	0.670070
O	-2.722996	-0.370354	0.113216
O	0.189170	-0.478818	-1.295822
O	-0.575243	2.722347	-2.190536
N	-0.464877	1.882435	-0.075211
N	1.476212	2.461374	-1.259990
N	3.504321	2.409144	-2.110037
C	0.225377	0.850209	0.696876
C	-0.222547	0.780695	2.153626
C	-1.927688	1.917816	0.005503
C	0.175112	-0.460562	-0.090622
C	0.062068	2.351099	-1.233558
C	-0.032165	2.102011	2.882363
C	-2.605754	0.757314	-0.629043
C	0.194747	-2.816602	0.023858
C	0.092965	-3.879799	1.091275
C	-3.113396	0.542439	-1.866048
C	1.293021	-3.927270	2.037670
C	2.309731	3.005323	-0.307437
C	2.253686	2.132754	-2.327269
C	-3.568695	-0.810230	-1.885865
C	-3.300312	-1.313304	-0.659199
C	3.551309	2.962905	-0.857044
C	1.157766	-5.021654	3.047002
C	1.964194	-6.071776	3.144749
H	1.290206	1.095307	0.728558
H	-1.253174	0.435412	2.246342
H	0.390149	0.023584	2.643059
H	-2.272568	2.835291	-0.464831
H	-2.209461	1.994198	1.055445
H	-0.305768	1.995138	3.932157
H	1.009788	2.426079	2.850816
H	-0.641057	2.907395	2.469755
H	1.114026	-2.927540	-0.556731
H	-0.649193	-2.882877	-0.666484
H	0.001883	-4.838000	0.573375
H	-0.834726	-3.746911	1.655743
H	-3.146252	1.256895	-2.672443
H	1.386135	-2.970405	2.560156
H	2.211579	-4.063634	1.459985
H	1.949285	3.398840	0.628255
H	1.843567	1.677302	-3.214898
H	-4.034584	-1.335239	-2.704301
H	-3.476313	-2.274197	-0.202051
H	4.474736	3.309881	-0.420438
H	0.320653	-4.936256	3.735674
H	1.808302	-6.838596	3.893185
H	2.811225	-6.206182	2.480901

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	1.438513
O1	C11	1.313610
O2	C14	1.355112
O2	C22	1.348730
O3	C11	1.205420
O4	C12	1.208221
N5	C10	1.465463
N5	C8	1.462210
N5	C12	1.356129
N6	C12	1.418683
N6	C19	1.377676
N6	C20	1.360714
N7	C23	1.370712
N7	C20	1.299103
C8	C11	1.529967
C8	C9	1.525644
C8	H26	1.093132
C9	C13	1.520914
C9	H27	1.090875
C9	H28	1.090027
C10	C14	1.486333
C10	H30	1.089774
C10	H29	1.087160
C13	H32	1.091642
C13	H33	1.090705
C13	H31	1.090114
C14	C17	1.354272
C15	C16	1.510009
C15	H34	1.092916
C15	H35	1.092337
C16	C18	1.529069
C16	H37	1.094026
C16	H36	1.093008
C17	C21	1.427376
C17	H38	1.077868
C18	C24	1.494898
C18	H39	1.094190
C18	H40	1.093647
C19	C23	1.358449
C19	H41	1.077171
C20	H42	1.078666
C21	C22	1.352709
C21	H43	1.078204
C22	H44	1.078553
C23	H45	1.078765
C24	C25	1.327643
C24	H46	1.087345
C25	H48	1.084537
C25	H47	1.082807

Solvation input


CPCM Dielectric	-0.03714746Eh
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	-1165.02558456	Eh
Nuclear Repulsion	2326.27805212	Eh
Electronic Energy	-3491.30363668	Eh
One Electron Energy	-6209.25490844	Eh
Two Electron Energy	2717.95127176	Eh
Potential Energy	-2325.06758566	Eh
Kinetic Energy	1160.04200110	Eh
Virial Ratio	2.00429604
Dispersion correction	-0.027078441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.63283	-2.90985	-1.27702
y	-18.24198	16.96506	-1.27693
z	21.00129	-18.08380	2.91749
μ [Debye]			8.72140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02558456	Eh
Final Single Point Energy	-1165.052663
CPCM Dielectric	-0.03714746	Eh
Nuclear Repulsion	2326.27805212	Eh
Dispersion correction	-0.027078441	Eh

Report data

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