atrazine_CONF6_octanol

Title:	atrazine_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402965
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H14ClN5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
atrazine_CONF6_octanol
Cl	3.327923	-1.643528	0.114886
N	-1.521022	-1.507897	-0.116983
N	0.778473	2.461487	-0.346755
N	-0.439063	0.518254	-0.189751
N	0.752958	-1.524826	-0.007708
N	1.932375	0.511056	-0.136288
C	-2.865052	-0.959558	-0.184679
C	-3.439592	-0.732443	1.208114
C	-3.737353	-1.894947	-1.006969
C	-0.388890	-0.807630	-0.104866
C	-0.368116	3.341340	-0.386811
C	0.737363	1.136070	-0.220459
C	-0.700432	3.942771	0.968567
C	1.827602	-0.785048	-0.027050
H	-2.797814	0.000358	-0.697602
H	-1.424491	-2.506767	-0.006197
H	-2.820815	-0.044289	1.785250
H	-4.441370	-0.304993	1.144916
H	-3.511188	-1.671215	1.761325
H	-4.749813	-1.498925	-1.085134
H	-3.805036	-2.883038	-0.545510
H	-3.346870	-2.018570	-2.017768
H	-0.152229	4.134194	-1.103911
H	-1.219536	2.786177	-0.774929
H	1.696350	2.878374	-0.324189
H	-1.547539	4.624281	0.881264
H	-0.963524	3.171038	1.692672
H	0.142057	4.510386	1.366473

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	1.734387
N2	C7	1.453160
N2	H16	1.009620
N2	C10	1.331256
N3	C12	1.332055
N3	H25	1.008366
N3	C11	1.445826
N4	C12	1.329142
N4	C10	1.329545
N5	C14	1.304801
N5	C10	1.351897
N6	C12	1.351215
N6	C14	1.304912
C7	H15	1.090436
C7	C8	1.523663
C7	C9	1.520534
C8	H18	1.090993
C8	H17	1.090654
C8	H19	1.091999
C9	H21	1.092634
C9	H22	1.090630
C9	H20	1.089963
C11	H23	1.090622
C11	C13	1.519606
C11	H24	1.088006
C13	H27	1.090467
C13	H28	1.091010
C13	H26	1.090719

Solvation input


CPCM Dielectric	-0.01993424Eh
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	-1047.38861346	Eh
Nuclear Repulsion	1010.47788738	Eh
Electronic Energy	-2057.86650085	Eh
One Electron Energy	-3438.09579266	Eh
Two Electron Energy	1380.22929181	Eh
Potential Energy	-2091.54368466	Eh
Kinetic Energy	1044.15507119	Eh
Virial Ratio	2.00309680
Dispersion correction	-0.010229896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.75142	29.60461	-2.14682
y	12.78562	-11.56001	1.22561
z	1.90209	-2.03326	-0.13117
μ [Debye]			6.29225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.38861346	Eh
Final Single Point Energy	-1047.39884336
CPCM Dielectric	-0.01993424	Eh
Nuclear Repulsion	1010.47788738	Eh
Dispersion correction	-0.010229896	Eh

Report data

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