tetraconazole_CONF470_octanol

Title:	tetraconazole_CONF470_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433214
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_CONF470_octanol
Cl	-1.076152	0.917162	-3.082011
Cl	-2.894117	3.580989	1.175894
F	2.167867	0.231119	1.507779
F	3.612566	-1.263528	0.931183
F	4.607332	1.257565	0.951871
F	3.087549	1.908884	-0.475824
O	2.079115	-0.615696	-0.557717
N	-1.752609	-2.837302	-0.018102
N	-1.068404	-3.452823	0.948795
N	-3.188386	-3.121723	1.582761
C	-0.130071	-1.276477	-1.105778
C	-1.117896	-2.440471	-1.250681
C	1.126765	-1.669409	-0.343063
C	-0.800728	-0.045369	-0.548562
C	-1.266419	0.988400	-1.359080
C	-1.027133	0.085992	0.820399
C	2.869117	-0.235239	0.444545
C	-1.905315	2.107083	-0.845202
C	-1.669829	1.183323	1.365564
C	-3.012703	-2.641052	0.374743
C	-2.099811	2.192239	0.521496
C	3.817732	0.848776	-0.066184
C	-1.969027	-3.603564	1.887988
H	0.194143	-1.077057	-2.129400
H	-1.906761	-2.157676	-1.946133
H	-0.610118	-3.307517	-1.674224
H	0.944138	-1.839890	0.717393
H	1.535977	-2.592904	-0.757120
H	-0.694617	-0.687225	1.500363
H	-2.243498	2.895714	-1.502875
H	-1.826154	1.245255	2.433482
H	-3.752912	-2.158137	-0.243910
H	4.438955	0.493124	-0.889087
H	-1.736869	-4.082862	2.826406

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	1.734868
Cl2	C21	1.728521
F3	C17	1.356358
F4	C17	1.359011
F5	C22	1.351670
F6	C22	1.350852
O7	C17	1.331683
O7	C13	1.436439
N8	N9	1.334875
N8	C12	1.442077
N8	C20	1.334421
N9	C23	1.309934
N10	C23	1.346169
N10	C20	1.311951
C11	C13	1.521764
C11	H24	1.092101
C11	C14	1.508608
C11	C12	1.533518
C12	H25	1.089006
C12	H26	1.090411
C13	H27	1.089488
C13	H28	1.091669
C14	C16	1.393761
C14	C15	1.393731
C15	C18	1.386979
C16	H29	1.082027
C16	C19	1.383618
C17	C22	1.528333
C18	C21	1.383092
C18	H30	1.081129
C19	C21	1.383924
C19	H31	1.081074
C20	H32	1.078818
C22	H33	1.090677
C23	H34	1.079005

Solvation input


CPCM Dielectric	-0.02737924Eh
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	-2061.44261058	Eh
Nuclear Repulsion	2378.32135572	Eh
Electronic Energy	-4439.76396630	Eh
One Electron Energy	-7568.80548184	Eh
Two Electron Energy	3129.04151554	Eh
Potential Energy	-4117.29585310	Eh
Kinetic Energy	2055.85324251	Eh
Virial Ratio	2.00271876
Dispersion correction	-0.019446435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.17221	12.20359	0.03139
y	-20.42697	19.33296	-1.09402
z	-1.81779	-0.04597	-1.86376
μ [Debye]			5.49373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44261058	Eh
Final Single Point Energy	-2061.46205702
CPCM Dielectric	-0.02737924	Eh
Nuclear Repulsion	2378.32135572	Eh
Dispersion correction	-0.019446435	Eh

Report data

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