Dimpropyridaz_CONF6_water

Title:	Dimpropyridaz_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348872
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_CONF6_water
O	1.181114	-2.492809	0.933971
N	-2.031455	0.060158	-0.066212
N	-1.517544	1.135642	0.543080
N	2.409402	-0.610007	0.682282
N	2.227987	1.824419	-2.051693
N	2.882230	2.858200	-1.560572
C	-3.428735	0.086702	-0.488520
C	-4.354942	0.163449	0.734962
C	-3.644402	1.204991	-1.496670
C	-1.168067	-0.966404	-0.130931
C	-5.815755	0.082767	0.305637
C	-4.045470	-0.939406	1.740966
C	0.003346	-0.511650	0.464136
C	-0.287716	0.808806	0.857459
C	-1.487824	-2.268774	-0.769070
C	1.220851	-1.293227	0.686065
C	3.633541	-1.298304	1.104700
C	2.578040	0.583616	-0.035815
C	4.341341	-1.991495	-0.041280
C	3.288410	1.651196	0.463354
C	2.082187	0.729399	-1.336879
C	3.402978	2.770877	-0.351169
H	-3.609190	-0.868610	-0.985684
H	-4.193928	1.132483	1.218797
H	-2.909533	1.149958	-2.299786
H	-4.628551	1.119884	-1.953916
H	-3.572514	2.188241	-1.031547
H	-6.114718	0.920113	-0.324221
H	-6.468358	0.088987	1.179511
H	-6.014134	-0.839325	-0.246046
H	-4.729552	-0.881452	2.588796
H	-3.033325	-0.872928	2.142035
H	-4.164188	-1.928249	1.291402
H	0.345578	1.512924	1.375606
H	-0.581656	-2.839137	-0.951055
H	-2.140679	-2.872556	-0.137204
H	-1.989228	-2.131197	-1.726525
H	4.289149	-0.561563	1.566382
H	3.372226	-2.006069	1.887416
H	3.711676	-2.753140	-0.499391
H	4.640627	-1.283184	-0.814600
H	5.244240	-2.479477	0.326476
H	3.731081	1.646146	1.449895
H	1.551815	-0.079534	-1.823337
H	3.936077	3.645728	-0.003239

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	1.225575
N2	C10	1.342928
N2	N3	1.338659
N2	C7	1.459945
N3	C14	1.310776
N4	C16	1.370933
N4	C17	1.466529
N4	C18	1.403153
N5	C21	1.315783
N5	N6	1.318308
N6	C22	1.319644
C7	C9	1.521003
C7	C8	1.536443
C7	H23	1.091951
C8	C11	1.524731
C8	H24	1.095011
C8	C12	1.524502
C9	H27	1.090086
C9	H26	1.088516
C9	H25	1.089980
C10	C15	1.485138
C10	C13	1.390365
C11	H28	1.089609
C11	H29	1.090681
C11	H30	1.092686
C12	H32	1.090740
C12	H31	1.090937
C12	H33	1.092709
C13	C16	1.463705
C13	C14	1.408199
C14	H34	1.079500
C15	H35	1.086081
C15	H36	1.090884
C15	H37	1.089520
C17	H39	1.087134
C17	H38	1.088926
C17	C19	1.514848
C18	C21	1.399961
C18	C20	1.376053
C19	H41	1.090551
C19	H42	1.090228
C19	H40	1.089241
C20	H43	1.081317
C20	C22	1.389338
C21	H44	1.082732
C22	H45	1.081949

Solvation input


CPCM Dielectric	-0.04563879Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-972.61540248	Eh
Nuclear Repulsion	1869.71342295	Eh
Electronic Energy	-2842.32882543	Eh
One Electron Energy	-5033.34414330	Eh
Two Electron Energy	2191.01531787	Eh
Potential Energy	-1940.91810777	Eh
Kinetic Energy	968.30270529	Eh
Virial Ratio	2.00445387
Dispersion correction	-0.023771896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.33140	22.27369	-0.05770
y	-9.20326	8.44356	-0.75971
z	1.85324	-0.93742	0.91582
μ [Debye]			3.02805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61540248	Eh
Final Single Point Energy	-972.63917437
CPCM Dielectric	-0.04563879	Eh
Nuclear Repulsion	1869.71342295	Eh
Dispersion correction	-0.023771896	Eh

Report data

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