pefurazoate_CONF1244_octanol

Title:	pefurazoate_CONF1244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211065
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_CONF1244_octanol
O	-0.072109	-1.660563	0.726094
O	-2.705034	0.367211	-1.801823
O	-0.079477	-0.846177	-1.349866
O	-0.401214	3.838305	-1.063556
N	-0.450014	1.720780	-0.242347
N	1.514993	2.642844	-1.163012
N	3.584707	3.313660	-1.501046
C	0.255230	0.674093	0.488233
C	0.012394	0.749838	1.998193
C	-1.897708	1.802890	-0.028352
C	-0.013361	-0.686421	-0.157169
C	0.147398	2.785019	-0.822083
C	0.355809	2.118317	2.565334
C	-2.600356	0.576677	-0.472517
C	-0.267763	-3.001880	0.250076
C	-0.101005	-3.945297	1.418771
C	-3.173196	-0.451131	0.201460
C	1.316228	-3.963397	1.994054
C	2.159545	1.607575	-1.807786
C	2.426129	3.649294	-1.023892
C	-3.652693	-1.360881	-0.788141
C	-3.330723	-0.810996	-1.981604
C	3.428917	2.047077	-2.002735
C	1.448064	-4.933168	3.124136
C	2.243884	-5.995809	3.128645
H	1.328778	0.827583	0.352163
H	-1.012601	0.476324	2.256602
H	0.651493	0.003908	2.470931
H	-2.274889	2.670625	-0.565490
H	-2.118359	1.974178	1.026719
H	-0.305176	2.907263	2.203756
H	0.272145	2.106840	3.652015
H	1.380742	2.406314	2.322920
H	0.454550	-3.227627	-0.537652
H	-1.270451	-3.083354	-0.176040
H	-0.359373	-4.943970	1.057586
H	-0.827926	-3.703550	2.199763
H	-3.244377	-0.552070	1.272887
H	1.576382	-2.962905	2.353082
H	2.030471	-4.211703	1.203864
H	1.662143	0.697535	-2.095681
H	2.177878	4.585662	-0.549222
H	-4.164303	-2.296065	-0.628593
H	-3.488151	-1.125471	-3.001092
H	4.238536	1.523137	-2.485882
H	0.827189	-4.737592	3.995115
H	2.291034	-6.664971	3.978759
H	2.882491	-6.237466	2.286058

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	1.436665
O1	C11	1.316266
O2	C14	1.349773
O2	C22	1.346098
O3	C11	1.205164
O4	C12	1.211898
N5	C10	1.465726
N5	C8	1.458311
N5	C12	1.351148
N6	C12	1.416602
N6	C19	1.379479
N6	C20	1.364722
N7	C23	1.371202
N7	C20	1.297162
C8	C9	1.531237
C8	C11	1.529602
C8	H26	1.092968
C9	C13	1.520631
C9	H27	1.091879
C9	H28	1.090110
C10	C14	1.481417
C10	H30	1.091422
C10	H29	1.088001
C13	H33	1.091877
C13	H31	1.090906
C13	H32	1.089957
C14	C17	1.356016
C15	C16	1.511189
C15	H35	1.092518
C15	H34	1.092343
C16	C18	1.529649
C16	H37	1.093985
C16	H36	1.092958
C17	C21	1.427190
C17	H38	1.078523
C18	C24	1.494966
C18	H39	1.094333
C18	H40	1.093709
C19	C23	1.357377
C19	H41	1.076320
C20	H42	1.078761
C21	C22	1.352920
C21	H43	1.077854
C22	H44	1.078440
C23	H45	1.078623
C24	C25	1.327613
C24	H46	1.087355
C25	H48	1.084514
C25	H47	1.082910

Solvation input


CPCM Dielectric	-0.03715875Eh
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	-1165.02686747	Eh
Nuclear Repulsion	2309.34653292	Eh
Electronic Energy	-3474.37340038	Eh
One Electron Energy	-6174.77133697	Eh
Two Electron Energy	2700.39793659	Eh
Potential Energy	-2325.05911029	Eh
Kinetic Energy	1160.03224283	Eh
Virial Ratio	2.00430559
Dispersion correction	-0.027035737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.46782	-3.89384	-1.42602
y	-22.11817	19.30992	-2.80825
z	21.17067	-18.88698	2.28368
μ [Debye]			9.88854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02686747	Eh
Final Single Point Energy	-1165.0539032
CPCM Dielectric	-0.03715875	Eh
Nuclear Repulsion	2309.34653292	Eh
Dispersion correction	-0.027035737	Eh

Report data

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