atrazine_CONF5_octanol

Title:	atrazine_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/298994
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H14ClN5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

28
atrazine_CONF5_octanol
Cl	2.771503	-1.875602	0.121909
N	-1.961139	-0.683668	-0.047231
N	1.135770	2.665572	-0.397675
N	-0.461967	1.020702	-0.205149
N	0.276244	-1.219490	0.035904
N	1.854980	0.521235	-0.148867
C	-2.447799	-2.047446	0.075905
C	-3.162990	-2.470249	-1.201142
C	-3.355095	-2.165559	1.292835
C	-0.690657	-0.287278	-0.072944
C	0.210609	3.774764	-0.459004
C	0.813205	1.381816	-0.244896
C	0.184310	4.586648	0.826353
C	1.481943	-0.718835	-0.012425
H	-1.576098	-2.683791	0.220404
H	-2.651103	0.047559	-0.145837
H	-3.519472	-3.497402	-1.117340
H	-4.028163	-1.833562	-1.398014
H	-2.497992	-2.415895	-2.063585
H	-3.712835	-3.189425	1.404497
H	-4.229341	-1.517979	1.196330
H	-2.828386	-1.892036	2.207464
H	0.500947	4.413801	-1.294582
H	-0.779173	3.384737	-0.684736
H	2.122229	2.875514	-0.387206
H	1.169837	4.993458	1.058397
H	-0.505028	5.425737	0.726502
H	-0.141936	3.981656	1.672777

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	C14	1.737562
N2	C7	1.453235
N2	C10	1.331131
N2	H16	1.010181
N3	C11	1.445680
N3	C12	1.332449
N3	H25	1.008606
N4	C10	1.334387
N4	C12	1.325914
N5	C10	1.347503
N5	C14	1.306408
N6	C12	1.354665
N6	C14	1.302132
C7	C8	1.523519
C7	C9	1.522516
C7	H15	1.088888
C8	H18	1.092087
C8	H17	1.090479
C8	H19	1.090406
C9	H21	1.092236
C9	H22	1.090313
C9	H20	1.090297
C11	C13	1.520523
C11	H23	1.091263
C11	H24	1.087541
C13	H26	1.091147
C13	H27	1.090517
C13	H28	1.090360

Solvation input


CPCM Dielectric	-0.01955663Eh
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	-1047.38780551	Eh
Nuclear Repulsion	1002.28677767	Eh
Electronic Energy	-2049.67458317	Eh
One Electron Energy	-3421.81452930	Eh
Two Electron Energy	1372.13994613	Eh
Potential Energy	-2091.53799475	Eh
Kinetic Energy	1044.15018924	Eh
Virial Ratio	2.00310072
Dispersion correction	-0.009748775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.18419	23.41735	-1.76684
y	10.19853	-8.79231	1.40622
z	1.27805	-1.40493	-0.12689
μ [Debye]			5.74877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.38780551	Eh
CPCM Dielectric	-0.01955663	Eh
Nuclear Repulsion	1002.28677767	Eh
Dispersion correction	-0.009748775	Eh

Report data

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