pefurazoate_CONF86_octanol

Title:	pefurazoate_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210978
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_CONF86_octanol
O	0.082712	-0.973789	0.802107
O	-3.571786	0.271026	0.005525
O	-1.601465	-0.713178	2.248483
O	0.609777	0.953824	-2.053337
N	-0.451706	1.553933	-0.129435
N	1.889356	1.406500	-0.240523
N	3.984486	0.942521	0.247854
C	-0.508289	1.238217	1.299128
C	-1.471837	2.125185	2.075505
C	-1.734110	1.622935	-0.832115
C	-0.776947	-0.255211	1.501858
C	0.636843	1.271237	-0.885650
C	-1.140909	3.603002	1.941493
C	-2.504075	0.347343	-0.823595
C	0.052386	-2.403983	0.927935
C	1.189840	-2.963384	0.103893
C	-2.350327	-0.833582	-1.473080
C	1.013244	-2.771146	-1.395571
C	2.322445	2.405226	0.604513
C	2.943414	0.562523	-0.427336
C	-3.386273	-1.692120	-1.001291
C	-4.092573	-0.964589	-0.104844
C	3.614022	2.097396	0.887769
C	2.183356	-3.167215	-2.239584
C	3.355207	-3.627307	-1.815420
H	0.481323	1.401810	1.730351
H	-2.508270	1.937069	1.793148
H	-1.394766	1.837865	3.124957
H	-1.543362	1.938459	-1.854937
H	-2.331233	2.414300	-0.378940
H	-1.845193	4.202205	2.518331
H	-0.141840	3.824329	2.321052
H	-1.188822	3.953946	0.909550
H	-0.914590	-2.783269	0.588224
H	0.173555	-2.676338	1.978353
H	1.259362	-4.030044	0.332190
H	2.126689	-2.516933	0.449235
H	-1.588667	-1.064664	-2.199720
H	0.778148	-1.727732	-1.626305
H	0.135377	-3.333698	-1.733312
H	1.706068	3.242609	0.884247
H	2.875869	-0.314437	-1.053241
H	-3.579416	-2.711055	-1.295724
H	-4.959547	-1.181937	0.498446
H	4.299682	2.648503	1.511974
H	2.033145	-3.045525	-3.308717
H	4.139556	-3.878566	-2.518420
H	3.586922	-3.782485	-0.768708

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	1.436039
O1	C11	1.320992
O2	C14	1.353983
O2	C22	1.345416
O3	C11	1.202918
O4	C12	1.210362
N5	C8	1.464128
N5	C10	1.463926
N5	C12	1.355255
N6	C12	1.415371
N6	C19	1.378080
N6	C20	1.363171
N7	C23	1.371303
N7	C20	1.297733
C8	C11	1.530883
C8	C9	1.522465
C8	H26	1.091809
C9	C13	1.520334
C9	H28	1.090799
C9	H27	1.090553
C10	C14	1.489984
C10	H30	1.090038
C10	H29	1.087247
C13	H32	1.091416
C13	H33	1.091038
C13	H31	1.089863
C14	C17	1.356486
C15	C16	1.511878
C15	H34	1.092842
C15	H35	1.091896
C16	C18	1.522016
C16	H37	1.093739
C16	H36	1.093031
C17	C21	1.425783
C17	H38	1.077743
C18	C24	1.496125
C18	H40	1.095985
C18	H39	1.094176
C19	C23	1.357632
C19	H41	1.076746
C20	H42	1.079527
C21	C22	1.353432
C21	H43	1.078065
C22	H44	1.078352
C23	H45	1.078648
C24	C25	1.328471
C24	H46	1.086470
C25	H48	1.083226
C25	H47	1.082840

Solvation input


CPCM Dielectric	-0.03348192Eh
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	-1165.02330982	Eh
Nuclear Repulsion	2418.03405454	Eh
Electronic Energy	-3583.05736436	Eh
One Electron Energy	-6392.49714283	Eh
Two Electron Energy	2809.43977846	Eh
Potential Energy	-2325.05438686	Eh
Kinetic Energy	1160.03107704	Eh
Virial Ratio	2.00430353
Dispersion correction	-0.031331391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.58938	-3.10476	-1.51538
y	-5.32462	5.72361	0.39899
z	2.02709	-1.35744	0.66965
μ [Debye]			4.33150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02330982	Eh
Final Single Point Energy	-1165.05464121
CPCM Dielectric	-0.03348192	Eh
Nuclear Repulsion	2418.03405454	Eh
Dispersion correction	-0.031331391	Eh

Report data

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