tetraconazole_CONF142_water

Title:	tetraconazole_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206014
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_CONF142_water
Cl	-0.486130	0.328843	-2.385864
Cl	-2.567739	3.429325	1.429186
F	2.103764	1.095004	1.090091
F	3.985014	0.040970	1.053668
F	2.492658	1.946550	-1.486381
F	4.391236	0.868376	-1.554713
O	2.395762	-0.554515	-0.395334
N	-1.794838	-2.923123	0.219658
N	-2.696376	-3.004011	1.199527
N	-3.716377	-2.772098	-0.784360
C	0.284289	-1.653524	-0.109740
C	-0.373641	-2.897488	0.490293
C	1.737638	-1.594224	0.341386
C	-0.450543	-0.385817	0.242366
C	-0.816054	0.568279	-0.701310
C	-0.762120	-0.109823	1.571682
C	2.964025	0.458156	0.258160
C	-1.466674	1.743212	-0.351501
C	-1.407365	1.050307	1.955770
C	-2.415318	-2.776983	-0.949538
C	-1.755117	1.970579	0.980610
C	3.512298	1.483034	-0.731787
C	-3.826624	-2.912607	0.547833
H	0.296742	-1.782430	-1.193088
H	0.093653	-3.792016	0.079207
H	-0.259804	-2.941725	1.571464
H	1.809482	-1.443783	1.420621
H	2.246531	-2.528893	0.102901
H	-0.485708	-0.817151	2.343674
H	-1.740974	2.464376	-1.108202
H	-1.632747	1.230235	2.997231
H	-1.894176	-2.694679	-1.890228
H	4.004507	2.315261	-0.227000
H	-4.775067	-2.950974	1.059503

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	1.733177
Cl2	C21	1.729021
F3	C17	1.355630
F4	C17	1.359888
F5	C22	1.350528
F6	C22	1.351867
O7	C13	1.434182
O7	C17	1.332471
N8	C12	1.446963
N8	N9	1.333963
N8	C20	1.331680
N9	C23	1.307869
N10	C23	1.344111
N10	C20	1.311511
C11	C12	1.529823
C11	C13	1.522910
C11	C14	1.506996
C11	H24	1.091061
C12	H25	1.089741
C12	H26	1.088047
C13	H27	1.092036
C13	H28	1.090621
C14	C16	1.392959
C14	C15	1.390835
C15	C18	1.387855
C16	C19	1.381943
C16	H29	1.082907
C17	C22	1.526753
C18	C21	1.381816
C18	H30	1.080701
C19	C21	1.385196
C19	H31	1.080654
C20	H32	1.078546
C22	H33	1.090725
C23	H34	1.078342

Solvation input


CPCM Dielectric	-0.03602421Eh
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	-2061.42984032	Eh
Nuclear Repulsion	2427.98632422	Eh
Electronic Energy	-4489.41616454	Eh
One Electron Energy	-7668.31581392	Eh
Two Electron Energy	3178.89964938	Eh
Potential Energy	-4117.33358303	Eh
Kinetic Energy	2055.90374271	Eh
Virial Ratio	2.00268792
Dispersion correction	-0.020521100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.14309	11.94866	1.80557
y	-20.94301	19.97843	-0.96458
z	6.95714	-6.02508	0.93207
μ [Debye]			5.71721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.42984032	Eh
Final Single Point Energy	-2061.45036142
CPCM Dielectric	-0.03602421	Eh
Nuclear Repulsion	2427.98632422	Eh
Dispersion correction	-0.020521100	Eh

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