Dimpropyridaz_CONF34_gas

Title:	Dimpropyridaz_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348945
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_CONF34_gas
O	1.235254	-2.487564	0.754607
N	-2.058121	-0.063220	-0.236489
N	-1.599555	1.047642	0.346246
N	2.395313	-0.550410	0.748237
N	3.486832	2.910182	0.248179
N	3.122304	3.159829	-0.985809
C	-3.433636	-0.126780	-0.715493
C	-4.393921	-0.575348	0.404119
C	-3.814137	1.177578	-1.398359
C	-1.148781	-1.055556	-0.260038
C	-4.605038	0.475295	1.488239
C	-5.728498	-1.025987	-0.182073
C	-0.005219	-0.536191	0.330727
C	-0.364661	0.781530	0.686714
C	-1.424027	-2.391182	-0.853441
C	1.229691	-1.283188	0.599366
C	3.581711	-1.252461	1.240190
C	2.604019	0.684174	0.120371
C	4.384607	-1.913025	0.132114
C	2.237517	0.945824	-1.184659
C	3.241343	1.733030	0.789350
C	2.516221	2.211943	-1.679131
H	-3.441041	-0.914810	-1.473258
H	-3.930616	-1.451693	0.872257
H	-4.817064	1.102255	-1.815794
H	-3.786520	2.020759	-0.712847
H	-3.129924	1.394429	-2.217866
H	-3.665386	0.826556	1.911329
H	-5.203426	0.060013	2.299999
H	-5.142451	1.343930	1.104689
H	-6.361653	-1.452879	0.595817
H	-5.599649	-1.787685	-0.953500
H	-6.280288	-0.194193	-0.622814
H	0.224737	1.531162	1.191357
H	-1.695631	-2.314585	-1.907926
H	-0.550253	-3.028192	-0.769324
H	-2.243733	-2.895574	-0.338940
H	4.202004	-0.533861	1.776091
H	3.256538	-1.992721	1.967399
H	4.725596	-1.184163	-0.603888
H	5.268081	-2.397087	0.548817
H	3.794650	-2.672632	-0.376761
H	1.749376	0.204580	-1.802010
H	3.560671	1.623298	1.819347
H	2.247072	2.480258	-2.693031

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	1.214353
N2	C7	1.457918
N2	N3	1.335619
N2	C10	1.346174
N3	C14	1.308318
N4	C16	1.384847
N4	C17	1.463705
N4	C18	1.400704
N5	C21	1.318642
N5	N6	1.310699
N6	C22	1.321560
C7	C9	1.520670
C7	H23	1.093277
C7	C8	1.541717
C8	H24	1.096260
C8	C12	1.525710
C8	C11	1.524381
C9	H26	1.087034
C9	H25	1.088939
C9	H27	1.089387
C10	C15	1.487207
C10	C13	1.387976
C11	H28	1.088731
C11	H30	1.091077
C11	H29	1.090634
C12	H31	1.090062
C12	H33	1.091149
C12	H32	1.091735
C13	C16	1.468051
C13	C14	1.411494
C14	H34	1.078890
C15	H36	1.084591
C15	H37	1.091348
C15	H35	1.091593
C17	H39	1.087454
C17	H38	1.090110
C17	C19	1.519480
C18	C20	1.380539
C18	C21	1.397789
C19	H40	1.090510
C19	H41	1.090176
C19	H42	1.088120
C20	H43	1.081132
C20	C22	1.387529
C21	H44	1.083930
C22	H45	1.082787

Total SCF energy

	Value	Units
Total Energy	-972.58884965	Eh
Nuclear Repulsion	1855.83734358	Eh
Electronic Energy	-2828.42619323	Eh
One Electron Energy	-5005.26451691	Eh
Two Electron Energy	2176.83832368	Eh
Potential Energy	-1940.93544237	Eh
Kinetic Energy	968.34659273	Eh
Virial Ratio	2.00438093
Dispersion correction	-0.023191458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.55013	24.43944	-1.11069
y	-10.68874	9.30558	-1.38316
z	-2.46552	1.82209	-0.64343
μ [Debye]			4.79636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.58884965	Eh
Final Single Point Energy	-972.61204111
Nuclear Repulsion	1855.83734358	Eh
Dispersion correction	-0.023191458	Eh

Report data

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