cyanazine_CONF4_octanol

Title:	cyanazine_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402910
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H13ClN6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
cyanazine_CONF4_octanol
Cl	-3.880530	1.097448	-0.213706
N	0.937465	1.710915	-0.198395
N	-0.708474	-2.490676	0.614725
N	0.176188	-0.410211	0.219623
N	-1.316501	1.379524	-0.200748
N	-2.164620	-0.778164	0.224161
N	3.136225	-0.603800	-1.471180
C	2.338828	1.407244	0.014556
C	2.657228	1.095626	1.478749
C	3.152236	2.617304	-0.453052
C	-0.085567	0.858442	-0.047371
C	2.743193	0.259092	-0.820846
C	-0.888126	-1.201827	0.344035
C	0.576334	-3.153678	0.690781
C	1.067091	-3.662346	-0.653308
C	-2.266422	0.494177	-0.042603
H	0.698701	2.666079	-0.420752
H	2.391674	1.958858	2.089199
H	2.107222	0.229297	1.839027
H	3.722817	0.903213	1.602501
H	2.884484	3.487411	0.147522
H	2.964394	2.844360	-1.502158
H	4.216635	2.431155	-0.323456
H	1.301621	-2.468876	1.125293
H	0.468389	-3.983242	1.388526
H	-1.540892	-3.059310	0.644801
H	1.193274	-2.848474	-1.367176
H	2.032206	-4.156901	-0.536412
H	0.371575	-4.385872	-1.080079

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.731634
N2	C11	1.340191
N2	H17	1.009351
N2	C8	1.449615
N3	H26	1.008548
N3	C14	1.447787
N3	C13	1.329165
N4	C11	1.322604
N4	C13	1.332253
N5	C11	1.345455
N5	C16	1.308128
N6	C13	1.350295
N6	C16	1.303986
N7	C12	1.149779
C8	C9	1.530472
C8	C10	1.531187
C8	C12	1.476367
C9	H18	1.090109
C9	H19	1.087581
C9	H20	1.089870
C10	H23	1.088298
C10	H22	1.089708
C10	H21	1.090627
C14	C15	1.518605
C14	H25	1.089347
C14	H24	1.088024
C15	H28	1.090732
C15	H27	1.089916
C15	H29	1.090581

Solvation input


CPCM Dielectric	-0.02884727Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1139.62880190	Eh
Nuclear Repulsion	1218.62717316	Eh
Electronic Energy	-2358.25597507	Eh
One Electron Energy	-3977.13851746	Eh
Two Electron Energy	1618.88254240	Eh
Potential Energy	-2275.68556181	Eh
Kinetic Energy	1136.05675990	Eh
Virial Ratio	2.00314425
Dispersion correction	-0.013079654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.70546	-25.26091	1.44455
y	-7.48207	7.96043	0.47836
z	4.08121	-2.71442	1.36679
μ [Debye]			5.19901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1139.6288019	Eh
Final Single Point Energy	-1139.64188156
CPCM Dielectric	-0.02884727	Eh
Nuclear Repulsion	1218.62717316	Eh
Dispersion correction	-0.013079654	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License