tetraconazole_CONF39_octanol

Title:	tetraconazole_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433227
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_CONF39_octanol
Cl	-1.294779	0.749071	-2.866159
Cl	-3.365972	3.258268	1.374381
F	4.226506	-1.219735	0.297599
F	3.507121	-0.335124	-1.536088
F	4.082464	1.240198	1.546523
F	3.389141	2.129046	-0.325408
O	2.208910	-0.266150	0.281442
N	-1.545380	-2.599310	-0.123115
N	-1.110627	-3.110444	1.030364
N	-3.313512	-2.728244	1.127344
C	0.233254	-1.031039	-0.879641
C	-0.641701	-2.258618	-1.193760
C	1.412051	-1.426561	-0.002312
C	-0.614433	0.083720	-0.316891
C	-1.369927	0.917009	-1.140131
C	-0.747726	0.278119	1.056170
C	3.452860	-0.209989	-0.182992
C	-2.215251	1.895390	-0.639457
C	-1.581911	1.244936	1.589609
C	-2.857603	-2.368833	-0.048521
C	-2.312364	2.048261	0.731754
C	4.109412	1.115092	0.201316
C	-2.204549	-3.171896	1.748104
H	0.647653	-0.716742	-1.840633
H	-1.249253	-2.062028	-2.075304
H	-0.020114	-3.124839	-1.422457
H	1.106587	-1.846627	0.954709
H	1.986658	-2.199341	-0.516304
H	-0.194191	-0.340725	1.748757
H	-2.787065	2.521869	-1.309843
H	-1.658051	1.362572	2.661565
H	-3.428775	-1.953544	-0.864405
H	5.140386	1.176823	-0.150830
H	-2.202336	-3.556198	2.756417

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	1.735806
Cl2	C21	1.728345
F3	C17	1.359810
F4	C17	1.359953
F5	C22	1.351281
F6	C22	1.350678
O7	C17	1.329009
O7	C13	1.435985
N8	C12	1.441869
N8	N9	1.334459
N8	C20	1.334396
N9	C23	1.309806
N10	C23	1.346094
N10	C20	1.311369
C11	C12	1.539859
C11	C13	1.521744
C11	H24	1.092710
C11	C14	1.509287
C12	H26	1.090418
C12	H25	1.088525
C13	H27	1.088877
C13	H28	1.091581
C14	C16	1.393146
C14	C15	1.393867
C15	C18	1.386534
C16	C19	1.383892
C16	H29	1.081224
C17	C22	1.527937
C18	C21	1.383120
C18	H30	1.081140
C19	C21	1.383766
C19	H31	1.081076
C20	H32	1.079059
C22	H33	1.091203
C23	H34	1.079068

Solvation input


CPCM Dielectric	-0.02674220Eh
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	-2061.44101419	Eh
Nuclear Repulsion	2372.44635399	Eh
Electronic Energy	-4433.88736817	Eh
One Electron Energy	-7557.13198004	Eh
Two Electron Energy	3123.24461186	Eh
Potential Energy	-4117.29574285	Eh
Kinetic Energy	2055.85472866	Eh
Virial Ratio	2.00271726
Dispersion correction	-0.019604543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.41795	11.23782	0.81987
y	-17.27682	16.53618	-0.74064
z	2.07679	-3.32453	-1.24774
μ [Debye]			4.23619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44101419	Eh
Final Single Point Energy	-2061.46061873
CPCM Dielectric	-0.0267422	Eh
Nuclear Repulsion	2372.44635399	Eh
Dispersion correction	-0.019604543	Eh

Report data

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