cyanazine_CONF9_octanol

Title:	cyanazine_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402907
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_CONF9_octanol
Cl	-2.839742	1.445899	-0.880529
N	1.761954	0.409017	0.359160
N	-1.264775	-3.016770	0.198566
N	0.288805	-1.324891	0.327353
N	-0.412109	0.869746	-0.219757
N	-1.960181	-0.903866	-0.288758
N	1.737841	2.663475	-2.225371
C	2.237486	1.769393	0.192090
C	3.763232	1.739373	0.317793
C	1.648261	2.738862	1.218540
C	0.510756	-0.028044	0.153335
C	1.920783	2.251716	-1.167586
C	-0.954425	-1.728745	0.085905
C	-0.365683	-4.078679	0.595116
C	-0.625084	-4.569785	2.008735
C	-1.596268	0.339003	-0.408363
H	2.449317	-0.296320	0.581740
H	4.037702	1.392135	1.314572
H	4.212423	1.076015	-0.421311
H	4.174711	2.737498	0.180912
H	1.906689	2.393946	2.219940
H	0.566039	2.808237	1.139049
H	2.069399	3.734720	1.080013
H	-0.483100	-4.901091	-0.112872
H	0.656179	-3.719246	0.497166
H	-2.229438	-3.256222	0.025132
H	0.049524	-5.393011	2.248097
H	-0.463818	-3.778906	2.742271
H	-1.646944	-4.935899	2.121720

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	1.730430
N2	C11	1.341224
N2	H17	1.009708
N2	C8	1.450747
N3	C13	1.329668
N3	H26	1.008956
N3	C14	1.446813
N4	C11	1.327161
N4	C13	1.329292
N5	C11	1.340487
N5	C16	1.311294
N6	C16	1.300562
N6	C13	1.353641
N7	C12	1.149749
C8	C12	1.477043
C8	C9	1.531210
C8	C10	1.529920
C9	H19	1.089996
C9	H18	1.090631
C9	H20	1.088258
C10	H22	1.087353
C10	H21	1.090208
C10	H23	1.090083
C14	C15	1.518813
C14	H24	1.091511
C14	H25	1.087653
C15	H28	1.090675
C15	H29	1.091331
C15	H27	1.090913

Solvation input


CPCM Dielectric	-0.03078359Eh
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	-1139.62768218	Eh
Nuclear Repulsion	1200.94606460	Eh
Electronic Energy	-2340.57374678	Eh
One Electron Energy	-3941.86279327	Eh
Two Electron Energy	1601.28904649	Eh
Potential Energy	-2275.67376167	Eh
Kinetic Energy	1136.04607949	Eh
Virial Ratio	2.00315269
Dispersion correction	-0.011810100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.37297	-16.60192	1.77105
y	-13.42384	11.18883	-2.23501
z	14.28138	-11.88957	2.39181
μ [Debye]			9.46035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1139.62768218	Eh
Final Single Point Energy	-1139.63949228
CPCM Dielectric	-0.03078359	Eh
Nuclear Repulsion	1200.9460646	Eh
Dispersion correction	-0.011810100	Eh

Report data

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