pefurazoate_CONF889_octanol

Title:	pefurazoate_CONF889_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435425
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF889_octanol
O	0.566720	-1.766443	0.340031
O	-2.574102	0.242957	-1.511009
O	0.199327	-0.703629	-1.584396
O	-0.492894	3.837451	-0.651385
N	-0.238703	1.648592	-0.099663
N	1.493081	2.867202	-1.134432
N	3.239275	2.468380	-2.415463
C	0.647645	0.600157	0.390944
C	0.600041	0.458852	1.915046
C	-1.645589	1.552313	0.301947
C	0.417078	-0.689520	-0.398719
C	0.175907	2.827950	-0.610561
C	0.901655	1.770356	2.623179
C	-2.289548	0.313140	-0.192803
C	0.408397	-3.049320	-0.286587
C	0.582867	-4.108833	0.775475
C	-2.656152	-0.840599	0.418422
C	-0.460819	-4.045829	1.891779
C	2.331215	3.951809	-1.001204
C	2.092932	2.010624	-2.014905
C	-3.193129	-1.681889	-0.601858
C	-3.108850	-0.969517	-1.748910
C	3.405922	3.672704	-1.780974
C	-0.286193	-5.161705	2.871474
C	0.009577	-5.005941	4.156268
H	1.675345	0.884786	0.152039
H	-0.356237	0.054521	2.252468
H	1.353985	-0.275387	2.199254
H	-2.169932	2.427522	-0.076040
H	-1.733556	1.584943	1.389048
H	1.863038	2.182433	2.308936
H	0.141428	2.533903	2.450580
H	0.954263	1.611873	3.700503
H	1.155323	-3.166483	-1.074930
H	-0.581810	-3.109685	-0.745511
H	1.589153	-4.047218	1.198876
H	0.521669	-5.075753	0.268282
H	-2.554445	-1.068315	1.467510
H	-1.459430	-4.107838	1.444647
H	-0.404634	-3.087406	2.412159
H	2.100241	4.787243	-0.362712
H	1.621701	1.097058	-2.341253
H	-3.585913	-2.679699	-0.492775
H	-3.390397	-1.182554	-2.767810
H	4.291481	4.272093	-1.920991
H	-0.398983	-6.168374	2.476396
H	0.139613	-5.855175	4.815297
H	0.136345	-4.024371	4.599607

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	C11	1.314499
O1	C15	1.436485
O2	C14	1.350394
O2	C22	1.346345
O3	C11	1.205589
O4	C12	1.211633
N5	C12	1.350483
N5	C10	1.466250
N5	C8	1.457918
N6	C12	1.418072
N6	C19	1.377168
N6	C20	1.367033
N7	C23	1.371402
N7	C20	1.297725
C8	H26	1.092820
C8	C9	1.531379
C8	C11	1.529704
C9	H28	1.090098
C9	C13	1.520679
C9	H27	1.091698
C10	H29	1.088026
C10	H30	1.091142
C10	C14	1.481557
C13	H31	1.092160
C13	H33	1.090189
C13	H32	1.091210
C14	C17	1.356137
C15	H34	1.092296
C15	C16	1.510292
C15	H35	1.093053
C16	H36	1.093470
C16	H37	1.093583
C16	C18	1.529505
C17	H38	1.078325
C17	C21	1.427265
C18	H40	1.092029
C18	H39	1.095900
C18	C24	1.495151
C19	H41	1.076555
C19	C23	1.356811
C20	H42	1.078501
C21	H43	1.077870
C21	C22	1.352888
C22	H44	1.078337
C23	H45	1.078465
C24	C25	1.327568
C24	H46	1.087286
C25	H48	1.084481
C25	H47	1.082787

Solvation input


CPCM Dielectric	-0.03716759Eh
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	-1165.02629714	Eh
Nuclear Repulsion	2329.37325155	Eh
Electronic Energy	-3494.39954869	Eh
One Electron Energy	-6214.93018288	Eh
Two Electron Energy	2720.53063419	Eh
Potential Energy	-2325.05937508	Eh
Kinetic Energy	1160.03307794	Eh
Virial Ratio	2.00430438
Dispersion correction	-0.028040381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70376	-1.35267	-0.64891
y	-20.97434	18.67179	-2.30255
z	21.93420	-19.39319	2.54101
μ [Debye]			8.87067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02629714	Eh
Final Single Point Energy	-1165.05433752
CPCM Dielectric	-0.03716759	Eh
Nuclear Repulsion	2329.37325155	Eh
Dispersion correction	-0.028040381	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License