Dimpropyridaz_CONF43_octanol

Title:	Dimpropyridaz_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348911
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_CONF43_octanol
O	1.637352	-2.835646	1.043294
N	-1.840617	-0.157961	0.280776
N	-1.968685	-0.648546	1.515774
N	2.435038	-0.893497	0.208524
N	1.507216	2.581319	0.922299
N	2.028720	3.235331	-0.095847
C	-2.910940	0.667057	-0.271211
C	-4.242793	-0.094816	-0.260806
C	-2.939748	1.999081	0.467113
C	-0.642159	-0.424209	-0.267848
C	-5.364564	0.771725	-0.824191
C	-4.136753	-1.397550	-1.045883
C	0.054233	-1.147760	0.690336
C	-0.841310	-1.270066	1.767306
C	-0.264737	-0.021283	-1.646352
C	1.414287	-1.697214	0.668734
C	3.708321	-1.535013	-0.138602
C	2.325441	0.491448	0.079552
C	3.669965	-2.253363	-1.475228
C	2.917182	1.187610	-0.954777
C	1.653409	1.279169	1.030087
C	2.731089	2.564339	-0.987936
H	-2.639931	0.855650	-1.312656
H	-4.487321	-0.333578	0.779075
H	-3.301114	1.883039	1.489764
H	-1.940619	2.436447	0.505988
H	-3.585791	2.711802	-0.042958
H	-5.570982	1.643095	-0.202750
H	-6.290518	0.197973	-0.887071
H	-5.130186	1.126172	-1.831452
H	-5.085127	-1.937144	-1.020914
H	-3.376612	-2.068772	-0.643413
H	-3.895521	-1.208527	-2.095366
H	-0.678597	-1.762649	2.714531
H	-0.099765	1.054711	-1.727394
H	0.646576	-0.528181	-1.955342
H	-1.039797	-0.292377	-2.364327
H	4.477711	-0.764483	-0.139012
H	3.971149	-2.228280	0.659266
H	2.919868	-3.043968	-1.488168
H	3.456658	-1.570413	-2.298172
H	4.638453	-2.715542	-1.669818
H	3.484559	0.703801	-1.738465
H	1.223275	0.838689	1.920071
H	3.155900	3.150408	-1.793564

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	1.219049
N2	C10	1.344685
N2	N3	1.335026
N2	C7	1.459772
N3	C14	1.311690
N4	C17	1.467409
N4	C16	1.378291
N4	C18	1.395248
N5	N6	1.317695
N5	C21	1.314757
N6	C22	1.318854
C7	C8	1.534403
C7	H23	1.092530
C7	C9	1.523233
C8	C11	1.525341
C8	H24	1.094602
C8	C12	1.524699
C9	H26	1.091357
C9	H27	1.088814
C9	H25	1.090810
C10	C15	1.484948
C10	C13	1.388022
C11	H28	1.089992
C11	H30	1.093225
C11	H29	1.091117
C12	H33	1.093315
C12	H31	1.091420
C12	H32	1.091025
C13	C16	1.467008
C13	C14	1.405994
C14	H34	1.079976
C15	H36	1.087617
C15	H35	1.091580
C15	H37	1.090733
C17	H39	1.089170
C17	C19	1.517915
C17	H38	1.088888
C18	C21	1.405578
C18	C20	1.380085
C19	H42	1.090616
C19	H41	1.090485
C19	H40	1.089894
C20	H43	1.081737
C20	C22	1.389645
C21	H44	1.082178
C22	H45	1.083041

Solvation input


CPCM Dielectric	-0.03949695Eh
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	-972.61547133	Eh
Nuclear Repulsion	1904.51236993	Eh
Electronic Energy	-2877.12784126	Eh
One Electron Energy	-5102.24207054	Eh
Two Electron Energy	2225.11422928	Eh
Potential Energy	-1940.89584904	Eh
Kinetic Energy	968.28037771	Eh
Virial Ratio	2.00447711
Dispersion correction	-0.025573590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.12246	18.90251	0.78005
y	-1.74596	1.79953	0.05357
z	-14.39149	11.56109	-2.83041
μ [Debye]			7.46378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-972.61547133	Eh
Final Single Point Energy	-972.64104492
CPCM Dielectric	-0.03949695	Eh
Nuclear Repulsion	1904.51236993	Eh
Dispersion correction	-0.025573590	Eh

Report data

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