pefurazoate_CONF1223_octanol

Title:	pefurazoate_CONF1223_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435481
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_CONF1223_octanol
O	0.059037	-1.740953	0.544425
O	-2.706204	0.375362	-1.710215
O	-0.027686	-0.816466	-1.482155
O	-0.401619	3.841876	-0.902777
N	-0.379408	1.678996	-0.207942
N	1.518993	2.681860	-1.181053
N	3.559609	3.399275	-1.593382
C	0.379158	0.603404	0.420129
C	0.224948	0.588584	1.943503
C	-1.813829	1.725489	0.090696
C	0.086931	-0.721779	-0.285783
C	0.171335	2.784025	-0.755634
C	0.584648	1.925887	2.571917
C	-2.526020	0.514049	-0.378945
C	-0.182898	-3.051106	0.006897
C	-0.167093	-4.032314	1.155234
C	-3.049482	-0.555520	0.269515
C	1.195416	-4.160807	1.836990
C	2.137293	1.694112	-1.919623
C	2.426349	3.690222	-1.033099
C	-3.578148	-1.416357	-0.738939
C	-3.330545	-0.799400	-1.917136
C	3.389008	2.161615	-2.158804
C	1.184056	-5.198189	2.913522
C	1.463345	-4.972527	4.191624
H	1.440879	0.779621	0.230212
H	-0.778931	0.284073	2.245868
H	0.900243	-0.173445	2.333228
H	-2.232267	2.613923	-0.377952
H	-1.976765	1.837444	1.164089
H	0.560158	1.847856	3.658990
H	1.591976	2.242267	2.293178
H	-0.103473	2.726063	2.295181
H	0.585998	-3.296563	-0.730152
H	-1.151569	-3.059085	-0.497658
H	-0.464825	-5.001770	0.746230
H	-0.933109	-3.759334	1.886439
H	-3.055516	-0.716070	1.335966
H	1.509573	-3.201090	2.253806
H	1.938760	-4.435239	1.079915
H	1.633000	0.796278	-2.232812
H	2.195746	4.593651	-0.490598
H	-4.070654	-2.365239	-0.601438
H	-3.544524	-1.059907	-2.941545
H	4.174428	1.676583	-2.716861
H	0.919466	-6.206364	2.603314
H	1.437149	-5.767222	4.926684
H	1.734496	-3.986523	4.552748

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	1.314815
O1	C15	1.436652
O2	C14	1.350548
O2	C22	1.346359
O3	C11	1.205574
O4	C12	1.212013
N5	C10	1.465916
N5	C12	1.350694
N5	C8	1.458353
N6	C20	1.364544
N6	C19	1.379647
N6	C12	1.416898
N7	C23	1.371353
N7	C20	1.297245
C8	C9	1.531231
C8	H26	1.092873
C8	C11	1.529646
C9	H28	1.090228
C9	C13	1.520746
C9	H27	1.091753
C10	H30	1.091446
C10	H29	1.088134
C10	C14	1.481677
C13	H32	1.092017
C13	H31	1.090145
C13	H33	1.091043
C14	C17	1.355910
C15	C16	1.510529
C15	H35	1.092228
C15	H34	1.093019
C16	H37	1.093599
C16	H36	1.093514
C16	C18	1.528965
C17	H38	1.078485
C17	C21	1.427413
C18	H39	1.092468
C18	H40	1.095918
C18	C24	1.495062
C19	C23	1.357408
C19	H41	1.076339
C20	H42	1.078735
C21	C22	1.352809
C21	H43	1.077889
C22	H44	1.078455
C23	H45	1.078688
C24	H46	1.087499
C24	C25	1.327581
C25	H47	1.082839
C25	H48	1.084499

Solvation input


CPCM Dielectric	-0.03695793Eh
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	-1165.02678158	Eh
Nuclear Repulsion	2315.09007832	Eh
Electronic Energy	-3480.11685990	Eh
One Electron Energy	-6186.27563288	Eh
Two Electron Energy	2706.15877298	Eh
Potential Energy	-2325.05828783	Eh
Kinetic Energy	1160.03150626	Eh
Virial Ratio	2.00430615
Dispersion correction	-0.027235153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.01939	-3.27338	-1.25399
y	-22.14478	19.05707	-3.08771
z	21.57306	-19.50257	2.07049
μ [Debye]			9.97258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1165.02678158	Eh
Final Single Point Energy	-1165.05401673
CPCM Dielectric	-0.03695793	Eh
Nuclear Repulsion	2315.09007832	Eh
Dispersion correction	-0.027235153	Eh

Report data

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