tetraconazole_CONF330_octanol

Title:	tetraconazole_CONF330_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433237
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_CONF330_octanol
Cl	-1.676036	-0.348061	-2.673196
Cl	-4.706308	3.180440	-0.052535
F	4.233993	1.410631	0.317008
F	3.370172	0.096048	1.797649
F	5.247729	-0.765043	-1.037439
F	4.340752	-2.094743	0.442107
O	2.700495	-0.077313	-0.326082
N	-0.852484	-2.017688	0.862505
N	-0.981830	-2.953336	-0.078341
N	-2.817698	-2.869028	1.199453
C	0.305764	-0.171715	-0.258094
C	0.312053	-1.167372	0.907580
C	1.524905	0.741711	-0.227280
C	-0.951038	0.663306	-0.248153
C	-1.896433	0.644318	-1.271098
C	-1.219286	1.492751	0.840079
C	3.726684	0.162465	0.486877
C	-3.051876	1.412169	-1.221964
C	-2.359840	2.270697	0.919102
C	-1.954897	-1.971201	1.612042
C	-3.271071	2.221319	-0.122397
C	4.841510	-0.854033	0.247948
C	-2.171350	-3.440784	0.165785
H	0.351641	-0.751207	-1.181591
H	1.194867	-1.803202	0.865348
H	0.314773	-0.660439	1.872609
H	1.509049	1.416188	-1.084382
H	1.538967	1.353976	0.676852
H	-0.520653	1.537020	1.666586
H	-3.768127	1.374152	-2.030924
H	-2.530404	2.900510	1.780902
H	-2.077240	-1.285531	2.436216
H	5.692446	-0.694187	0.912641
H	-2.589040	-4.241814	-0.424422

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	1.731840
Cl2	C21	1.727628
F3	C17	1.357990
F4	C17	1.360013
F5	C22	1.350982
F6	C22	1.351968
O7	C13	1.436166
O7	C17	1.330962
N8	C20	1.333897
N8	N9	1.333176
N8	C12	1.442642
N9	C23	1.308496
N10	C20	1.311773
N10	C23	1.346529
C11	C13	1.523680
C11	H24	1.091221
C11	C12	1.533026
C11	C14	1.508943
C12	H25	1.088772
C12	H26	1.090078
C13	H27	1.090777
C13	H28	1.092026
C14	C15	1.393036
C14	C16	1.394340
C15	C18	1.388185
C16	H29	1.083126
C16	C19	1.382862
C17	C22	1.527479
C18	C21	1.382685
C18	H30	1.081146
C19	H31	1.080951
C19	C21	1.384738
C20	H32	1.079062
C22	H33	1.091540
C23	H34	1.079101

Solvation input


CPCM Dielectric	-0.03007384Eh
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	-2061.44243567	Eh
Nuclear Repulsion	2324.95622484	Eh
Electronic Energy	-4386.39866051	Eh
One Electron Energy	-7461.64607976	Eh
Two Electron Energy	3075.24741926	Eh
Potential Energy	-4117.29723004	Eh
Kinetic Energy	2055.85479437	Eh
Virial Ratio	2.00271792
Dispersion correction	-0.019051130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.21473	9.39288	1.17816
y	-3.25413	4.93440	1.68027
z	7.59554	-6.22742	1.36812
μ [Debye]			6.26907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44243567	Eh
Final Single Point Energy	-2061.4614868
CPCM Dielectric	-0.03007384	Eh
Nuclear Repulsion	2324.95622484	Eh
Dispersion correction	-0.019051130	Eh

Report data

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