pefurazoate_CONF762_octanol

Title:	pefurazoate_CONF762_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210986
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_CONF762_octanol
O	-0.022772	-1.778907	0.673688
O	-2.497701	0.269943	-1.826668
O	0.203900	-0.852297	-1.342881
O	-0.366972	3.787561	-0.819527
N	-0.364021	1.631831	-0.105368
N	1.599794	2.674091	-0.894947
N	3.503649	2.094914	-1.837206
C	0.346738	0.566118	0.593761
C	0.040227	0.544691	2.092620
C	-1.822106	1.650674	0.046076
C	0.144579	-0.761372	-0.141880
C	0.214120	2.745963	-0.605609
C	0.315752	1.885262	2.755465
C	-2.460330	0.423912	-0.485481
C	-0.230844	-3.082407	0.104711
C	-0.843492	-3.967734	1.164798
C	-3.032712	-0.647842	0.115928
C	0.022171	-4.178347	2.409345
C	2.467939	3.725722	-0.700990
C	2.282341	1.724439	-1.603411
C	-3.439112	-1.526507	-0.932259
C	-3.079338	-0.916148	-2.085096
C	3.636360	3.336348	-1.269512
C	1.312272	-4.867146	2.100389
C	2.518012	-4.332051	2.249469
H	1.418264	0.762150	0.510418
H	-0.985200	0.226322	2.289422
H	0.682037	-0.211217	2.546247
H	-2.208292	2.529309	-0.466262
H	-2.095126	1.762600	1.097014
H	0.187433	1.804572	3.834885
H	1.339584	2.219327	2.575793
H	-0.355597	2.674191	2.413456
H	0.728110	-3.473325	-0.244416
H	-0.899343	-3.009102	-0.754183
H	-1.047410	-4.932148	0.690901
H	-1.815130	-3.562548	1.459413
H	-3.148559	-0.797823	1.177570
H	-0.549921	-4.787532	3.115496
H	0.212172	-3.224594	2.906911
H	2.184992	4.619829	-0.172271
H	1.819015	0.809274	-1.936651
H	-3.927384	-2.482589	-0.835956
H	-3.180245	-1.190379	-3.123163
H	4.566537	3.881308	-1.302767
H	1.230209	-5.879198	1.710616
H	3.417166	-4.882684	2.002297
H	2.654629	-3.325354	2.628707

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	1.437408
O1	C11	1.314738
O2	C14	1.350513
O2	C22	1.346068
O3	C11	1.205898
O4	C12	1.211757
N5	C10	1.466050
N5	C8	1.459351
N5	C12	1.351214
N6	C12	1.417383
N6	C19	1.377397
N6	C20	1.367344
N7	C23	1.371513
N7	C20	1.297500
C8	C11	1.531099
C8	C9	1.530028
C8	H26	1.092494
C9	C13	1.520660
C9	H27	1.091600
C9	H28	1.090456
C10	C14	1.481495
C10	H30	1.091576
C10	H29	1.087947
C13	H32	1.091839
C13	H33	1.090912
C13	H31	1.090011
C14	C17	1.355718
C15	C16	1.510935
C15	H34	1.092840
C15	H35	1.090854
C16	C18	1.530564
C16	H36	1.093735
C16	H37	1.093185
C17	C21	1.426853
C17	H38	1.078424
C18	C24	1.494744
C18	H39	1.094095
C18	H40	1.092391
C19	C23	1.356480
C19	H41	1.076583
C20	H42	1.078539
C21	C22	1.353148
C21	H43	1.077857
C22	H44	1.078410
C23	H45	1.078572
C24	C25	1.327539
C24	H46	1.087615
C25	H48	1.084401
C25	H47	1.082944

Solvation input


CPCM Dielectric	-0.03674087Eh
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	-1165.02538013	Eh
Nuclear Repulsion	2343.79844655	Eh
Electronic Energy	-3508.82382668	Eh
One Electron Energy	-6243.99080264	Eh
Two Electron Energy	2735.16697597	Eh
Potential Energy	-2325.06002793	Eh
Kinetic Energy	1160.03464780	Eh
Virial Ratio	2.00430223
Dispersion correction	-0.028432025	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07396	-1.52547	-1.59943
y	-19.12526	16.99263	-2.13263
z	20.73644	-18.02567	2.71077
μ [Debye]			9.66370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02538013	Eh
Final Single Point Energy	-1165.05381215
CPCM Dielectric	-0.03674087	Eh
Nuclear Repulsion	2343.79844655	Eh
Dispersion correction	-0.028432025	Eh

Report data

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