cyanazine_CONF6_octanol

Title:	cyanazine_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402909
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_CONF6_octanol
Cl	-3.847580	1.074306	-0.094030
N	0.951766	1.831140	-0.071299
N	-0.546991	-2.487200	0.170147
N	0.259785	-0.348295	0.079288
N	-1.292486	1.432518	-0.086650
N	-2.069154	-0.787779	0.053768
N	3.189688	-0.258295	-1.631407
C	2.363431	1.541793	0.089222
C	2.707050	1.069234	1.504294
C	3.141276	2.818250	-0.242650
C	-0.044243	0.935837	-0.018849
C	2.782877	0.510064	-0.879455
C	-0.778850	-1.181899	0.099644
C	0.773927	-3.085072	0.161069
C	0.667487	-4.584481	0.347393
C	-2.213900	0.504757	-0.035745
H	0.682334	2.800143	-0.157346
H	2.174558	0.157655	1.766920
H	3.776787	0.881404	1.594396
H	2.434841	1.851239	2.213350
H	2.850224	3.610410	0.448145
H	2.945831	3.152674	-1.261261
H	4.210588	2.649010	-0.132495
H	1.282876	-2.858589	-0.779800
H	1.379034	-2.651339	0.959092
H	-1.354435	-3.091690	0.147216
H	0.210929	-4.837270	1.305259
H	0.078046	-5.047305	-0.445889
H	1.660796	-5.031017	0.323685

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	1.731096
N2	C8	1.449926
N2	H17	1.009438
N2	C11	1.340281
N3	C14	1.449951
N3	C13	1.327607
N3	H26	1.008910
N4	C11	1.323276
N4	C13	1.331943
N5	C16	1.308562
N5	C11	1.345139
N6	C16	1.303692
N6	C13	1.349933
N7	C12	1.149479
C8	C9	1.530952
C8	C10	1.531184
C8	C12	1.476054
C9	H20	1.090133
C9	H18	1.087886
C9	H19	1.089833
C10	H23	1.088212
C10	H22	1.089774
C10	H21	1.090608
C14	C15	1.514686
C14	H24	1.093416
C14	H25	1.091384
C15	H27	1.090805
C15	H28	1.091303
C15	H29	1.089321

Solvation input


CPCM Dielectric	-0.02906715Eh
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	-1139.62898845	Eh
Nuclear Repulsion	1206.86465773	Eh
Electronic Energy	-2346.49364618	Eh
One Electron Energy	-3953.51585443	Eh
Two Electron Energy	1607.02220825	Eh
Potential Energy	-2275.67736574	Eh
Kinetic Energy	1136.04837729	Eh
Virial Ratio	2.00315181
Dispersion correction	-0.012332309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.85207	-24.39902	1.45305
y	-9.48797	9.80271	0.31474
z	5.99234	-4.57872	1.41362
μ [Debye]			5.21454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1139.62898845	Eh
Final Single Point Energy	-1139.64132076
CPCM Dielectric	-0.02906715	Eh
Nuclear Repulsion	1206.86465773	Eh
Dispersion correction	-0.012332309	Eh

Report data

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