Dimpropyridaz_CONF2_gas

Title:	Dimpropyridaz_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348951
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_CONF2_gas
O	1.443681	-2.741482	0.365822
N	-2.093710	-0.584886	-0.491339
N	-1.560454	0.142951	-1.474637
N	2.455083	-0.823925	-0.280715
N	1.634967	2.581883	0.817609
N	2.313851	3.328209	-0.022571
C	-3.516750	-0.446462	-0.219793
C	-3.831783	0.987548	0.237523
C	-4.315007	-0.894646	-1.437426
C	-1.183791	-1.311531	0.181175
C	-5.294539	1.113004	0.653491
C	-2.920074	1.427522	1.379128
C	0.039478	-1.013209	-0.401993
C	-0.275213	-0.098516	-1.429598
C	-1.525426	-2.200004	1.323384
C	1.333804	-1.606663	-0.049886
C	3.767492	-1.464134	-0.196542
C	2.419204	0.574862	-0.236806
C	4.356995	-1.431634	1.203813
C	3.147314	1.363204	-1.103960
C	1.682592	1.269325	0.731906
C	3.049623	2.740067	-0.947344
H	-3.733155	-1.122566	0.612264
H	-3.653131	1.648202	-0.616646
H	-4.165798	-0.211432	-2.272597
H	-4.006420	-1.890115	-1.756080
H	-5.378887	-0.937263	-1.211319
H	-5.982830	0.923295	-0.169435
H	-5.501248	2.119743	1.017343
H	-5.539356	0.419211	1.461601
H	-1.870227	1.459869	1.088431
H	-3.016078	0.765596	2.244108
H	-3.186317	2.431166	1.712053
H	0.386456	0.366799	-2.143696
H	-0.634242	-2.701222	1.687180
H	-1.968414	-1.642766	2.150651
H	-2.234439	-2.974712	1.028041
H	3.661093	-2.490487	-0.541179
H	4.435765	-0.963902	-0.899332
H	3.727319	-1.979514	1.903258
H	5.344155	-1.894965	1.205452
H	4.472468	-0.409463	1.567383
H	3.759465	0.943192	-1.891064
H	1.103813	0.734449	1.475108
H	3.588976	3.409214	-1.606400

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	1.213549
N2	N3	1.334535
N2	C7	1.455315
N2	C10	1.344708
N3	C14	1.308503
N4	C16	1.386805
N4	C17	1.462659
N4	C18	1.399936
N5	C21	1.316215
N5	N6	1.312931
N6	C22	1.320029
C7	H23	1.093740
C7	C9	1.523389
C7	C8	1.537780
C8	C11	1.525917
C8	H24	1.094525
C8	C12	1.525796
C9	H25	1.089291
C9	H27	1.088477
C9	H26	1.089828
C10	C15	1.486856
C10	C13	1.387612
C11	H29	1.090248
C11	H28	1.089468
C11	H30	1.092852
C12	H31	1.089830
C12	H32	1.093414
C12	H33	1.090425
C13	C14	1.411264
C13	C16	1.466781
C14	H34	1.079009
C15	H35	1.085254
C15	H36	1.091386
C15	H37	1.090917
C17	H38	1.087886
C17	H39	1.091208
C17	C19	1.519725
C18	C21	1.401171
C18	C20	1.379704
C19	H42	1.091032
C19	H41	1.090488
C19	H40	1.088985
C20	H43	1.081976
C20	C22	1.389181
C21	H44	1.083248
C22	H45	1.083058

Total SCF energy

	Value	Units
Total Energy	-972.59044337	Eh
Nuclear Repulsion	1881.94085773	Eh
Electronic Energy	-2854.53130110	Eh
One Electron Energy	-5057.67952259	Eh
Two Electron Energy	2203.14822150	Eh
Potential Energy	-1940.92530461	Eh
Kinetic Energy	968.33486124	Eh
Virial Ratio	2.00439474
Dispersion correction	-0.024105083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.39748	19.29511	-0.10237
y	-4.14246	3.31553	-0.82693
z	6.54007	-6.80738	-0.26731
μ [Debye]			2.22425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.59044337	Eh
Final Single Point Energy	-972.61454845
Nuclear Repulsion	1881.94085773	Eh
Dispersion correction	-0.024105083	Eh

Report data

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