Dimpropyridaz_CONF1_octanol

Title:	Dimpropyridaz_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348930
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_CONF1_octanol
O	1.450563	-2.805339	0.269406
N	-2.073530	-0.571995	-0.485903
N	-1.539782	0.116732	-1.499162
N	2.455182	-0.852334	-0.275077
N	1.587769	2.487588	0.955689
N	2.228646	3.279438	0.121617
C	-3.496773	-0.419939	-0.205337
C	-3.803805	1.026005	0.215419
C	-4.307613	-0.899694	-1.400903
C	-1.167146	-1.295814	0.191618
C	-5.268011	1.167933	0.617844
C	-2.900057	1.484928	1.354873
C	0.051942	-1.041987	-0.424541
C	-0.256992	-0.149636	-1.470427
C	-1.502212	-2.127803	1.375171
C	1.345872	-1.643113	-0.090146
C	3.784394	-1.466269	-0.232515
C	2.393336	0.545128	-0.188739
C	4.404327	-1.437371	1.151814
C	3.086634	1.374641	-1.041892
C	1.664996	1.181082	0.826175
C	2.959769	2.743627	-0.836867
H	-3.707392	-1.073873	0.643827
H	-3.621508	1.670527	-0.651191
H	-5.365142	-0.958985	-1.149303
H	-4.199363	-0.229516	-2.254152
H	-3.991911	-1.897543	-1.707297
H	-5.950406	0.970363	-0.208891
H	-5.470558	2.182649	0.963794
H	-5.524346	0.486685	1.433085
H	-1.843966	1.492401	1.080460
H	-3.014977	0.848329	2.235837
H	-3.155241	2.502663	1.654679
H	0.406095	0.277548	-2.208156
H	-2.021236	-1.547019	2.138339
H	-2.143761	-2.968268	1.105263
H	-0.600997	-2.534385	1.824982
H	3.696146	-2.487795	-0.595587
H	4.422175	-0.941633	-0.943823
H	5.390957	-1.901261	1.123085
H	4.532195	-0.416409	1.514816
H	3.798105	-1.983756	1.874362
H	3.693985	0.999772	-1.854712
H	1.130254	0.603854	1.570746
H	3.468411	3.443041	-1.488431

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	1.221068
N2	N3	1.336385
N2	C7	1.458581
N2	C10	1.343310
N3	C14	1.310469
N4	C16	1.374809
N4	C17	1.464764
N4	C18	1.401492
N5	C21	1.315179
N5	N6	1.316596
N6	C22	1.319214
C7	H23	1.092277
C7	C9	1.522171
C7	C8	1.536899
C8	C11	1.525119
C8	H24	1.095287
C8	C12	1.525033
C9	H26	1.090363
C9	H25	1.088662
C9	H27	1.090526
C10	C15	1.485016
C10	C13	1.389336
C11	H29	1.091034
C11	H28	1.090040
C11	H30	1.092897
C12	H31	1.091186
C12	H32	1.092960
C12	H33	1.091232
C13	C14	1.409116
C13	C16	1.465410
C14	H34	1.080007
C15	H37	1.086199
C15	H35	1.090468
C15	H36	1.091246
C17	H38	1.087715
C17	H39	1.089939
C17	C19	1.517076
C18	C21	1.401773
C18	C20	1.377180
C19	H41	1.091093
C19	H40	1.090623
C19	H42	1.090008
C20	H43	1.081702
C20	C22	1.390055
C21	H44	1.083295
C22	H45	1.082789

Solvation input


CPCM Dielectric	-0.03769492Eh
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	-972.61765065	Eh
Nuclear Repulsion	1884.70905917	Eh
Electronic Energy	-2857.32670982	Eh
One Electron Energy	-5063.32759243	Eh
Two Electron Energy	2206.00088261	Eh
Potential Energy	-1940.90923282	Eh
Kinetic Energy	968.29158217	Eh
Virial Ratio	2.00446773
Dispersion correction	-0.024299076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.08524	19.23733	0.15209
y	-3.45057	2.50542	-0.94515
z	6.29659	-6.65506	-0.35847
μ [Debye]			2.59829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61765065	Eh
Final Single Point Energy	-972.64194972
CPCM Dielectric	-0.03769492	Eh
Nuclear Repulsion	1884.70905917	Eh
Dispersion correction	-0.024299076	Eh

Report data

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