tetraconazole_CONF814_water

Title:	tetraconazole_CONF814_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205845
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF814_water
Cl	-0.225270	1.337657	-2.393675
Cl	-4.280410	4.489787	-0.926428
F	2.499324	-0.200315	-0.974090
F	3.426070	0.619329	0.793816
F	4.807529	-1.442933	-0.142619
F	3.041432	-2.722662	-0.183858
O	1.609616	-0.652697	1.027594
N	-0.608668	-2.498695	1.136012
N	-0.330248	-3.252187	0.070960
N	0.699335	-4.058073	1.894568
C	-0.657931	-0.196996	0.232511
C	-1.384214	-1.287151	1.024892
C	0.578580	0.345856	0.948617
C	-1.573326	0.968019	-0.060807
C	-1.450369	1.719754	-1.230288
C	-2.554072	1.371431	0.842099
C	2.734516	-0.458084	0.336154
C	-2.273123	2.799007	-1.509378
C	-3.389810	2.448194	0.595925
C	0.015515	-2.983658	2.206266
C	-3.243544	3.150030	-0.587151
C	3.625966	-1.692943	0.466716
C	0.452021	-4.169023	0.577130
H	-0.347606	-0.636612	-0.717868
H	-1.606271	-0.967580	2.042137
H	-2.331066	-1.526720	0.541953
H	0.937613	1.247079	0.448458
H	0.332470	0.624909	1.975066
H	-2.683135	0.838255	1.774010
H	-2.155029	3.355244	-2.428606
H	-4.141034	2.728474	1.320542
H	-0.063546	-2.533543	3.183106
H	3.801779	-1.965831	1.507701
H	0.857441	-4.961948	-0.031220

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	1.732148
Cl2	C21	1.727758
F3	C17	1.355913
F4	C17	1.359603
F5	C22	1.352733
F6	C22	1.351017
O7	C13	1.437491
O7	C17	1.334677
N8	C12	1.442795
N8	N9	1.334018
N8	C20	1.330503
N9	C23	1.307188
N10	C23	1.345034
N10	C20	1.311157
C11	C12	1.530945
C11	C13	1.528547
C11	C14	1.510379
C11	H24	1.092147
C12	H26	1.089565
C12	H25	1.089138
C13	H28	1.091805
C13	H27	1.091452
C14	C15	1.395675
C14	C16	1.392783
C15	C18	1.385497
C16	C19	1.385091
C16	H29	1.081384
C17	C22	1.528596
C18	C21	1.383993
C18	H30	1.080891
C19	C21	1.383342
C19	H31	1.080724
C20	H32	1.078457
C22	H33	1.090426
C23	H34	1.078511

Solvation input


CPCM Dielectric	-0.03542669Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43103869	Eh
Nuclear Repulsion	2362.27704468	Eh
Electronic Energy	-4423.70808337	Eh
One Electron Energy	-7536.68986750	Eh
Two Electron Energy	3112.98178413	Eh
Potential Energy	-4117.30394967	Eh
Kinetic Energy	2055.87291098	Eh
Virial Ratio	2.00270354
Dispersion correction	-0.019365613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.71154	11.96205	-1.74949
y	-8.06207	9.35800	1.29593
z	14.10240	-11.98386	2.11854
μ [Debye]			7.72153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43103869	Eh
Final Single Point Energy	-2061.4504043
CPCM Dielectric	-0.03542669	Eh
Nuclear Repulsion	2362.27704468	Eh
Dispersion correction	-0.019365613	Eh

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