tetraconazole_CONF341_octanol

Title:	tetraconazole_CONF341_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206129
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_CONF341_octanol
Cl	-1.643228	-0.043946	-2.281019
Cl	-2.772047	3.473378	1.575118
F	3.477791	0.456307	1.255257
F	4.394888	-0.786433	-0.250914
F	5.044964	1.819014	-0.492831
F	2.938302	2.383806	-0.617967
O	2.235586	-0.254562	-0.459598
N	-1.823137	-2.827541	0.116652
N	-2.752736	-2.377098	0.960864
N	-3.708154	-3.201451	-0.888108
C	0.207424	-1.456975	-0.215574
C	-0.415464	-2.709704	0.411426
C	1.681025	-1.421604	0.154332
C	-0.528658	-0.208300	0.201125
C	-1.386343	0.483636	-0.648089
C	-0.403534	0.279119	1.499473
C	3.440365	0.162548	-0.068265
C	-2.080476	1.614167	-0.241039
C	-1.079746	1.401831	1.939123
C	-2.405466	-3.310105	-0.983573
C	-1.915711	2.064091	1.055428
C	3.821597	1.397319	-0.883668
C	-3.865518	-2.623514	0.318848
H	0.151393	-1.569175	-1.299700
H	0.089625	-3.601304	0.039418
H	-0.310892	-2.701917	1.495849
H	1.818674	-1.402321	1.237726
H	2.175416	-2.317088	-0.229335
H	0.237120	-0.234531	2.205639
H	-2.737462	2.130411	-0.927184
H	-0.954814	1.750723	2.954635
H	-1.849068	-3.730153	-1.807207
H	3.830778	1.192562	-1.954834
H	-4.829583	-2.381919	0.739032

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	1.735164
Cl2	C21	1.729011
F3	C17	1.356247
F4	C17	1.358322
F5	C22	1.351742
F6	C22	1.350542
O7	C13	1.430537
O7	C17	1.333647
N8	C12	1.443025
N8	C20	1.335092
N8	N9	1.334072
N9	C23	1.308124
N10	C23	1.347411
N10	C20	1.310693
C11	C12	1.533117
C11	C13	1.519731
C11	C14	1.508192
C11	H24	1.091356
C12	H25	1.090163
C12	H26	1.089481
C13	H28	1.092481
C13	H27	1.092274
C14	C16	1.392459
C14	C15	1.391245
C15	C18	1.387664
C16	C19	1.382403
C16	H29	1.083026
C17	C22	1.528031
C18	C21	1.382174
C18	H30	1.081172
C19	C21	1.385042
C19	H31	1.081017
C20	H32	1.079070
C22	H33	1.090599
C23	H34	1.079048

Solvation input


CPCM Dielectric	-0.03273048Eh
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	-2061.44153136	Eh
Nuclear Repulsion	2361.99524889	Eh
Electronic Energy	-4423.43678026	Eh
One Electron Energy	-7536.18810541	Eh
Two Electron Energy	3112.75132515	Eh
Potential Energy	-4117.30332479	Eh
Kinetic Energy	2055.86179343	Eh
Virial Ratio	2.00271406
Dispersion correction	-0.019150477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.03907	12.47154	1.43247
y	-20.39996	18.78047	-1.61949
z	3.32960	-3.55605	-0.22645
μ [Debye]			5.52571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44153136	Eh
Final Single Point Energy	-2061.46068184
CPCM Dielectric	-0.03273048	Eh
Nuclear Repulsion	2361.99524889	Eh
Dispersion correction	-0.019150477	Eh

Report data

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