tetraconazole_CONF255_water

Title:	tetraconazole_CONF255_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205963
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_CONF255_water
Cl	-0.444093	0.383788	-2.040062
Cl	-3.282781	3.428160	1.305923
F	4.362312	-0.681793	0.322047
F	2.887599	-0.688133	-1.248388
F	2.628766	2.048751	-1.034975
F	4.648763	1.334379	-1.462061
O	2.303957	0.047842	0.785656
N	-1.640998	-2.769575	0.267723
N	-2.792782	-2.601583	0.920922
N	-3.172387	-2.927893	-1.266342
C	0.329928	-1.323521	0.451915
C	-0.358305	-2.609693	0.915471
C	1.654062	-1.165809	1.188002
C	-0.558891	-0.119777	0.635237
C	-0.962186	0.697736	-0.415845
C	-1.028462	0.208104	1.905223
C	3.270284	-0.015257	-0.135025
C	-1.797507	1.789944	-0.224233
C	-1.858299	1.290226	2.132429
C	-1.882995	-2.949090	-1.030325
C	-2.237130	2.074367	1.055105
C	3.692781	1.404233	-0.508329
C	-3.675538	-2.712680	-0.037580
H	0.553450	-1.452672	-0.606662
H	0.268222	-3.470267	0.681444
H	-0.534798	-2.618322	1.989067
H	1.502460	-1.075496	2.263558
H	2.288775	-2.039405	1.024846
H	-0.742538	-0.400912	2.753849
H	-2.096598	2.404678	-1.061348
H	-2.204339	1.512245	3.131937
H	-1.103622	-3.107942	-1.758848
H	4.071942	1.958177	0.350363
H	-4.733017	-2.636379	0.160410

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	1.733512
Cl2	C21	1.728887
F3	C17	1.358569
F4	C17	1.356019
F5	C22	1.350884
F6	C22	1.352178
O7	C13	1.434292
O7	C17	1.336197
N8	C12	1.445836
N8	N9	1.334727
N8	C20	1.332560
N9	C23	1.307795
N10	C23	1.345115
N10	C20	1.310986
C11	C12	1.530617
C11	C13	1.523164
C11	C14	1.507516
C11	H24	1.089600
C12	H25	1.089905
C12	H26	1.088041
C13	H28	1.092085
C13	H27	1.089936
C14	C16	1.393150
C14	C15	1.391312
C15	C18	1.388306
C16	C19	1.382476
C16	H29	1.082968
C17	C22	1.527354
C18	C21	1.382342
C18	H30	1.080794
C19	C21	1.385286
C19	H31	1.080765
C20	H32	1.078611
C22	H33	1.089940
C23	H34	1.078556

Solvation input


CPCM Dielectric	-0.03705165Eh
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	-2061.43117460	Eh
Nuclear Repulsion	2401.09423521	Eh
Electronic Energy	-4462.52540981	Eh
One Electron Energy	-7614.57571360	Eh
Two Electron Energy	3152.05030380	Eh
Potential Energy	-4117.31875712	Eh
Kinetic Energy	2055.88758252	Eh
Virial Ratio	2.00269645
Dispersion correction	-0.019902457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.09541	12.67362	1.57820
y	-17.33803	16.44647	-0.89155
z	12.53796	-10.46339	2.07457
μ [Debye]			7.00238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.4311746	Eh
Final Single Point Energy	-2061.45107705
CPCM Dielectric	-0.03705165	Eh
Nuclear Repulsion	2401.09423521	Eh
Dispersion correction	-0.019902457	Eh

Report data

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