tetraconazole_CONF138_water

Title:	tetraconazole_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433175
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_CONF138_water
Cl	-0.814784	0.631562	-2.906273
Cl	-3.351356	3.362541	0.922492
F	3.595719	-0.741502	-0.752515
F	2.189556	0.883646	-0.940557
F	4.584085	1.684570	-0.016749
F	4.477011	0.264787	1.640494
O	1.995185	-0.517844	0.796335
N	-1.652910	-2.837042	0.035226
N	-1.286128	-3.494185	1.140464
N	-3.425975	-2.837170	1.294460
C	0.155319	-1.273679	-0.688588
C	-0.715858	-2.500224	-1.008196
C	1.226775	-1.637728	0.335810
C	-0.695649	-0.097129	-0.288905
C	-1.189601	0.810642	-1.223035
C	-1.078116	0.098502	1.036699
C	2.838883	0.113993	-0.026373
C	-2.004087	1.875596	-0.868397
C	-1.893004	1.147725	1.425031
C	-2.919922	-2.439539	0.152458
C	-2.344336	2.034672	0.462882
C	3.735022	1.029381	0.807878
C	-2.380659	-3.469822	1.857126
H	0.656848	-1.055421	-1.632344
H	-1.292354	-2.309055	-1.911962
H	-0.088774	-3.368604	-1.207174
H	0.799849	-2.051555	1.245990
H	1.879857	-2.404129	-0.085644
H	-0.737820	-0.584201	1.804779
H	-2.362348	2.566210	-1.618804
H	-2.166210	1.267331	2.463936
H	-3.434627	-1.886650	-0.617493
H	3.158539	1.750479	1.387522
H	-2.428498	-3.939163	2.827174

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	1.733738
Cl2	C21	1.728747
F3	C17	1.353497
F4	C17	1.360045
F5	C22	1.352845
F6	C22	1.352184
O7	C17	1.337121
O7	C13	1.434112
N8	N9	1.337130
N8	C20	1.333068
N8	C12	1.442305
N9	C23	1.308509
N10	C23	1.345187
N10	C20	1.310866
C11	C13	1.526414
C11	H24	1.090799
C11	C12	1.538022
C11	C14	1.506042
C12	H26	1.089454
C12	H25	1.088892
C13	H28	1.091563
C13	H27	1.087174
C14	C16	1.393477
C14	C15	1.393067
C15	C18	1.386825
C16	H29	1.082512
C16	C19	1.384093
C17	C22	1.528717
C18	C21	1.383249
C18	H30	1.080930
C19	C21	1.384235
C19	H31	1.080866
C20	H32	1.078625
C22	H33	1.090093
C23	H34	1.078686

Solvation input


CPCM Dielectric	-0.03018411Eh
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	-2061.43082924	Eh
Nuclear Repulsion	2391.42402726	Eh
Electronic Energy	-4452.85485649	Eh
One Electron Energy	-7594.49325629	Eh
Two Electron Energy	3141.63839979	Eh
Potential Energy	-4117.29900479	Eh
Kinetic Energy	2055.86817555	Eh
Virial Ratio	2.00270574
Dispersion correction	-0.020282214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.64049	13.38756	-0.25293
y	-18.42432	17.97273	-0.45160
z	5.22186	-5.76064	-0.53878
μ [Debye]			1.89905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43082924	Eh
Final Single Point Energy	-2061.45111145
CPCM Dielectric	-0.03018411	Eh
Nuclear Repulsion	2391.42402726	Eh
Dispersion correction	-0.020282214	Eh

Report data

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