tetraconazole_CONF75_octanol

Title:	tetraconazole_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433196
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_CONF75_octanol
Cl	-1.154285	0.823567	-2.898338
Cl	-4.920011	2.803445	0.336470
F	3.251791	0.924851	-0.802982
F	3.837854	0.867110	1.271543
F	4.985237	-1.605773	0.899025
F	5.743752	-0.041581	-0.424856
O	2.441838	-0.696280	0.509361
N	-0.993285	-2.328358	0.268503
N	-0.631487	-2.612220	1.521789
N	-2.798154	-3.078921	1.210564
C	0.232163	-0.258514	-0.372867
C	-0.078894	-1.733288	-0.675099
C	1.185587	-0.065121	0.804524
C	-1.043979	0.524746	-0.196247
C	-1.746681	1.045040	-1.282820
C	-1.606633	0.722368	1.063328
C	3.494422	0.073461	0.226852
C	-2.933140	1.746151	-1.136329
C	-2.791355	1.415726	1.244652
C	-2.287786	-2.604659	0.099325
C	-3.443907	1.926973	0.137017
C	4.673050	-0.820773	-0.155643
C	-1.745195	-3.057424	2.048565
H	0.746016	0.117374	-1.260184
H	-0.541945	-1.810244	-1.658148
H	0.834832	-2.325787	-0.707729
H	1.307819	0.999201	1.013868
H	0.828613	-0.541733	1.714926
H	-1.116231	0.329962	1.943974
H	-3.446431	2.141823	-2.001808
H	-3.193803	1.548936	2.239080
H	-2.803066	-2.457755	-0.837367
H	4.449167	-1.444573	-1.021660
H	-1.794561	-3.386021	3.075318

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	1.734901
Cl2	C21	1.728256
F3	C17	1.358047
F4	C17	1.356172
F5	C22	1.351299
F6	C22	1.351303
O7	C17	1.334258
O7	C13	1.436541
N8	N9	1.334991
N8	C20	1.334427
N8	C12	1.442430
N9	C23	1.309979
N10	C23	1.345894
N10	C20	1.311584
C11	H24	1.092093
C11	C13	1.527307
C11	C12	1.537224
C11	C14	1.507723
C12	H26	1.089502
C12	H25	1.089369
C13	H27	1.091580
C13	H28	1.087852
C14	C16	1.393615
C14	C15	1.394682
C15	C18	1.385894
C16	C19	1.384626
C16	H29	1.081672
C17	C22	1.528110
C18	C21	1.383831
C18	H30	1.081239
C19	C21	1.383493
C19	H31	1.081016
C20	H32	1.079114
C22	H33	1.090521
C23	H34	1.079182

Solvation input


CPCM Dielectric	-0.02656792Eh
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	-2061.44132088	Eh
Nuclear Repulsion	2322.88464660	Eh
Electronic Energy	-4384.32596748	Eh
One Electron Energy	-7457.15469036	Eh
Two Electron Energy	3072.82872289	Eh
Potential Energy	-4117.28679649	Eh
Kinetic Energy	2055.84547562	Eh
Virial Ratio	2.00272192
Dispersion correction	-0.019098524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.76412	12.47158	-0.29254
y	-11.33501	11.30599	-0.02902
z	4.91920	-6.03644	-1.11724
μ [Debye]			2.93647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44132088	Eh
Final Single Point Energy	-2061.4604194
CPCM Dielectric	-0.02656792	Eh
Nuclear Repulsion	2322.8846466	Eh
Dispersion correction	-0.019098524	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License