tetraconazole_CONF445_octanol

Title:	tetraconazole_CONF445_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433220
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF445_octanol
Cl	-1.562169	-0.008273	-2.753373
Cl	-4.750042	3.091991	0.199724
F	4.242196	1.495831	0.185015
F	3.487289	0.198477	1.737787
F	5.204397	-0.711347	-1.181622
F	4.433165	-2.001013	0.405459
O	2.705362	-0.033752	-0.341358
N	-0.860656	-1.957138	0.902319
N	-1.287514	-2.650374	-0.152471
N	-2.779879	-2.759127	1.512605
C	0.316891	-0.148010	-0.262103
C	0.368318	-1.203734	0.850076
C	1.526111	0.775804	-0.207268
C	-0.946870	0.672413	-0.187048
C	-1.854677	0.777546	-1.238291
C	-1.259536	1.357904	0.985798
C	3.770000	0.243311	0.408491
C	-3.024268	1.517016	-1.131068
C	-2.415040	2.105185	1.123946
C	-1.760478	-2.022027	1.884558
C	-3.293304	2.173699	0.055634
C	4.889533	-0.758693	0.130929
C	-2.438616	-3.117210	0.260220
H	0.345207	-0.678629	-1.214488
H	1.194768	-1.892228	0.678886
H	0.515130	-0.753653	1.832097
H	1.496777	1.483720	-1.036832
H	1.537906	1.349520	0.722108
H	-0.584098	1.308874	1.831266
H	-3.712060	1.575748	-1.963097
H	-2.623747	2.620123	2.051176
H	-1.629877	-1.529421	2.835481
H	5.779373	-0.555326	0.728807
H	-3.057743	-3.739427	-0.367449

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	C15	1.731631
Cl2	C21	1.728036
F3	C17	1.357099
F4	C17	1.359766
F5	C22	1.350619
F6	C22	1.351665
O7	C13	1.436661
O7	C17	1.331350
N8	C20	1.333673
N8	N9	1.332429
N8	C12	1.442471
N9	C23	1.308925
N10	C20	1.311809
N10	C23	1.346533
C11	C13	1.522712
C11	H24	1.090594
C11	C12	1.534321
C11	C14	1.508582
C12	H25	1.089197
C12	H26	1.090180
C13	H27	1.090955
C13	H28	1.092259
C14	C15	1.392939
C14	C16	1.393996
C15	C18	1.387896
C16	H29	1.083253
C16	C19	1.383005
C17	C22	1.527877
C18	C21	1.382706
C18	H30	1.081101
C19	H31	1.080960
C19	C21	1.384678
C20	H32	1.078875
C22	H33	1.091161
C23	H34	1.079092

Solvation input


CPCM Dielectric	-0.02924187Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44168994	Eh
Nuclear Repulsion	2324.67538462	Eh
Electronic Energy	-4386.11707456	Eh
One Electron Energy	-7461.16337153	Eh
Two Electron Energy	3075.04629697	Eh
Potential Energy	-4117.29919795	Eh
Kinetic Energy	2055.85750801	Eh
Virial Ratio	2.00271623
Dispersion correction	-0.018990840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.36398	9.74177	1.37780
y	-4.14583	5.52723	1.38140
z	8.13883	-6.81613	1.32270
μ [Debye]			5.99139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44168994	Eh
Final Single Point Energy	-2061.46068078
CPCM Dielectric	-0.02924187	Eh
Nuclear Repulsion	2324.67538462	Eh
Dispersion correction	-0.018990840	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License