Dimpropyridaz_CONF48_octanol

Title:	Dimpropyridaz_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348908
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H23N5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Dimpropyridaz_CONF48_octanol
O	1.961509	-2.756554	-1.269558
N	-1.934975	-0.820696	-0.251806
N	-1.988808	-1.189373	-1.534434
N	2.384211	-0.817933	-0.187128
N	2.097465	2.397535	1.533290
N	1.343795	3.102890	0.721073
C	-3.088193	-0.197195	0.395781
C	-2.966421	1.339454	0.333531
C	-4.385155	-0.756903	-0.159931
C	-0.703770	-0.951791	0.277292
C	-3.016247	1.903558	-1.080609
C	-4.014015	1.999675	1.222906
C	0.094934	-1.437593	-0.746880
C	-0.775626	-1.585639	-1.840276
C	-0.390030	-0.671580	1.701608
C	1.532586	-1.732263	-0.766824
C	3.758905	-1.241087	0.105608
C	2.018926	0.506541	0.064207
C	3.861057	-2.146127	1.319083
C	1.271598	1.269218	-0.812241
C	2.425088	1.156441	1.236314
C	0.950414	2.559893	-0.418146
H	-3.028603	-0.483243	1.448918
H	-1.985511	1.590174	0.753538
H	-4.409678	-1.842902	-0.069796
H	-5.225110	-0.367047	0.413457
H	-4.544142	-0.501911	-1.205853
H	-3.988811	1.745426	-1.551142
H	-2.257037	1.468996	-1.731890
H	-2.842840	2.980834	-1.057763
H	-3.828025	3.072317	1.296385
H	-3.995524	1.595191	2.237421
H	-5.025121	1.873321	0.831376
H	-0.543498	-1.939132	-2.833993
H	-1.117829	-1.140542	2.365639
H	0.585487	-1.075239	1.963181
H	-0.386506	0.397018	1.923826
H	4.163335	-1.736657	-0.776683
H	4.357640	-0.343111	0.249707
H	3.281471	-3.060532	1.194645
H	4.901421	-2.434755	1.473362
H	3.517483	-1.646262	2.225342
H	0.938775	0.898676	-1.771447
H	3.031065	0.649622	1.977415
H	0.351876	3.192917	-1.061361

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	C16	1.218970
N2	C7	1.462202
N2	N3	1.335648
N2	C10	1.346476
N3	C14	1.312393
N4	C17	1.467834
N4	C16	1.377429
N4	C18	1.396723
N5	N6	1.313484
N5	C21	1.317515
N6	C22	1.321898
C7	C8	1.542723
C7	C9	1.517959
C7	H23	1.092919
C8	H24	1.096107
C8	C11	1.523315
C8	C12	1.524576
C9	H26	1.089168
C9	H25	1.090009
C9	H27	1.088233
C10	C15	1.485135
C10	C13	1.386672
C11	H28	1.091919
C11	H30	1.091382
C11	H29	1.090601
C12	H32	1.092332
C12	H33	1.091603
C12	H31	1.091124
C13	C16	1.467676
C13	C14	1.405456
C14	H34	1.079960
C15	H36	1.087655
C15	H37	1.091465
C15	H35	1.091125
C17	H39	1.088857
C17	C19	1.517252
C17	H38	1.089766
C18	C20	1.381426
C18	C21	1.400419
C19	H42	1.090511
C19	H41	1.090626
C19	H40	1.089744
C20	C22	1.387196
C20	H43	1.080809
C21	H44	1.083192
C22	H45	1.082909

Solvation input


CPCM Dielectric	-0.03828185Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-972.61337571	Eh
Nuclear Repulsion	1930.74756011	Eh
Electronic Energy	-2903.36093582	Eh
One Electron Energy	-5154.19798561	Eh
Two Electron Energy	2250.83704979	Eh
Potential Energy	-1940.90060482	Eh
Kinetic Energy	968.28722912	Eh
Virial Ratio	2.00446783
Dispersion correction	-0.027009935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.79933	16.41733	-0.38199
y	2.94489	-2.83017	0.11472
z	7.62288	-6.73685	0.88603
μ [Debye]			2.46978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61337571	Eh
Final Single Point Energy	-972.64038564
CPCM Dielectric	-0.03828185	Eh
Nuclear Repulsion	1930.74756011	Eh
Dispersion correction	-0.027009935	Eh

Report data

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