pefurazoate_CONF828_octanol

Title:	pefurazoate_CONF828_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435431
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_CONF828_octanol
O	0.605520	-1.778280	0.390708
O	-2.525008	0.190174	-1.493043
O	0.258866	-0.780471	-1.572086
O	-0.461389	3.802602	-0.697742
N	-0.187535	1.617311	-0.138374
N	1.505512	2.829595	-1.242358
N	3.417706	3.743162	-1.839373
C	0.720588	0.587880	0.354836
C	0.727108	0.494989	1.882894
C	-1.582965	1.519718	0.298459
C	0.472089	-0.726738	-0.386628
C	0.209395	2.793477	-0.671279
C	1.039729	1.830881	2.538368
C	-2.234868	0.277061	-0.176826
C	0.433743	-3.081408	-0.188898
C	0.490599	-4.096554	0.928437
C	-2.611091	-0.863008	0.452908
C	-0.636678	-3.949712	1.951201
C	2.112285	1.936429	-2.101285
C	2.337604	3.906049	-1.139617
C	-3.161804	-1.713561	-0.552473
C	-3.073449	-1.020221	-1.710666
C	3.284640	2.523550	-2.452091
C	-0.596869	-5.031127	2.982744
C	-0.418206	-4.835367	4.283708
H	1.737800	0.867437	0.069027
H	-0.212483	0.092535	2.267167
H	1.498340	-0.222688	2.163212
H	-2.119397	2.391915	-0.069798
H	-1.646842	1.556826	1.387351
H	1.980005	2.247112	2.170728
H	0.260575	2.577486	2.377027
H	1.141764	1.705823	3.616405
H	1.226880	-3.262464	-0.917782
H	-0.524985	-3.126702	-0.711174
H	1.461597	-4.046454	1.428740
H	0.436497	-5.083148	0.459880
H	-2.507856	-1.074001	1.505493
H	-1.596149	-3.990708	1.423388
H	-0.583975	-2.973894	2.438903
H	1.650394	1.013209	-2.406013
H	2.098405	4.758571	-0.523340
H	-3.567100	-2.704567	-0.427457
H	-3.360423	-1.245931	-2.725499
H	4.036425	2.135728	-3.121448
H	-0.713700	-6.047927	2.615314
H	-0.386831	-5.662117	4.982438
H	-0.288757	-3.842549	4.700918

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	1.314456
O1	C15	1.436521
O2	C14	1.350614
O2	C22	1.346552
O3	C11	1.205679
O4	C12	1.212017
N5	C10	1.465460
N5	C12	1.350891
N5	C8	1.458654
N6	C20	1.364436
N6	C19	1.379737
N6	C12	1.416812
N7	C20	1.297232
N7	C23	1.371344
C8	H26	1.092959
C8	C11	1.529621
C8	C9	1.530893
C9	H28	1.090155
C9	C13	1.520521
C9	H27	1.092001
C10	H30	1.091395
C10	H29	1.088164
C10	C14	1.481577
C13	H33	1.090052
C13	H32	1.091115
C13	H31	1.092029
C14	C17	1.355679
C15	H34	1.092300
C15	C16	1.510692
C15	H35	1.092695
C16	H37	1.093545
C16	H36	1.093458
C16	C18	1.529170
C17	H38	1.078476
C17	C21	1.427416
C18	H40	1.092177
C18	H39	1.095834
C18	C24	1.495033
C19	H41	1.076354
C19	C23	1.357274
C20	H42	1.078799
C21	H43	1.077955
C21	C22	1.352752
C22	H44	1.078511
C23	H45	1.078715
C24	C25	1.327686
C24	H46	1.087445
C25	H48	1.084670
C25	H47	1.082924

Solvation input


CPCM Dielectric	-0.03685048Eh
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	-1165.02664329	Eh
Nuclear Repulsion	2331.84301952	Eh
Electronic Energy	-3496.86966281	Eh
One Electron Energy	-6219.68476959	Eh
Two Electron Energy	2722.81510678	Eh
Potential Energy	-2325.06037631	Eh
Kinetic Energy	1160.03373302	Eh
Virial Ratio	2.00430411
Dispersion correction	-0.028292860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14422	-0.60022	-0.74444
y	-22.39396	19.12002	-3.27394
z	21.26834	-19.24542	2.02292
μ [Debye]			9.96341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02664329	Eh
Final Single Point Energy	-1165.05493615
CPCM Dielectric	-0.03685048	Eh
Nuclear Repulsion	2331.84301952	Eh
Dispersion correction	-0.028292860	Eh

Report data

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