triadimefon_CONF4_octanol

Title:	triadimefon_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433066
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
triadimefon_CONF4_octanol
Cl	5.437738	-0.716558	-0.194533
O	-0.372437	-0.324179	-0.829205
O	-3.282267	0.126879	-0.974123
N	-1.271991	1.548178	0.234558
N	-1.321046	2.185306	1.409742
N	-1.459261	3.638885	-0.287213
C	-2.981631	-1.808006	0.423055
C	-2.594033	-0.485354	-0.201131
C	-1.220570	0.110304	0.186842
C	-1.832176	-2.818415	0.317111
C	-3.287521	-1.527449	1.905547
C	-4.226814	-2.363529	-0.261528
C	0.973963	-0.372648	-0.607861
C	-1.365360	2.426155	-0.771727
C	1.710871	-1.057792	-1.567518
C	1.611477	0.209794	0.479091
C	-1.433076	3.435227	1.046232
C	3.083563	-1.163619	-1.443666
C	2.990527	0.098162	0.603465
C	3.718063	-0.584586	-0.353733
H	-0.899115	-0.224126	1.177204
H	-1.565226	-3.026696	-0.720083
H	-0.930612	-2.501619	0.844297
H	-2.143318	-3.759686	0.772306
H	-4.083448	-0.789404	2.024860
H	-2.415314	-1.175651	2.460354
H	-3.618123	-2.451472	2.382125
H	-4.493082	-3.321062	0.187964
H	-4.064524	-2.534513	-1.327194
H	-5.086811	-1.701056	-0.154127
H	-1.345398	2.149461	-1.813486
H	1.207657	-1.510482	-2.412198
H	1.077133	0.762432	1.240313
H	-1.492861	4.233706	1.769232
H	3.649450	-1.700996	-2.192443
H	3.483518	0.554698	1.450776

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	C20	1.732063
O2	C9	1.393003
O2	C13	1.365333
O3	C8	1.202502
N4	C9	1.439584
N4	N5	1.337683
N4	C14	1.338720
N5	C17	1.306519
N6	C17	1.349162
N6	C14	1.309307
C7	C11	1.539501
C7	C10	1.534079
C7	C12	1.525693
C7	C8	1.513026
C8	C9	1.546523
C9	H21	1.093615
C10	H24	1.090873
C10	H22	1.091061
C10	H23	1.091376
C11	H26	1.091933
C11	H25	1.091992
C11	H27	1.090982
C12	H28	1.090785
C12	H29	1.091429
C12	H30	1.090871
C13	C15	1.390467
C13	C16	1.388210
C14	H31	1.078063
C15	C18	1.382325
C15	H32	1.082422
C16	C19	1.389140
C16	H33	1.081846
C17	H34	1.078829
C18	H35	1.081512
C18	C20	1.387740
C19	H36	1.081389
C19	C20	1.382636

Solvation input


CPCM Dielectric	-0.02420572Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1318.11270337	Eh
Nuclear Repulsion	1681.11276710	Eh
Electronic Energy	-2999.22547047	Eh
One Electron Energy	-5140.56420312	Eh
Two Electron Energy	2141.33873265	Eh
Potential Energy	-2631.91287542	Eh
Kinetic Energy	1313.80017205	Eh
Virial Ratio	2.00328249
Dispersion correction	-0.018500618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.52063	28.40497	-0.11566
y	-14.32461	12.24839	-2.07622
z	6.23164	-5.51421	0.71743
μ [Debye]			5.59126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.11270337	Eh
Final Single Point Energy	-1318.13120399
CPCM Dielectric	-0.02420572	Eh
Nuclear Repulsion	1681.1127671	Eh
Dispersion correction	-0.018500618	Eh

Report data

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