tetraconazole_CONF208_gas

Title:	tetraconazole_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206313
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_CONF208_gas
Cl	-0.988250	0.655888	-2.914107
Cl	-3.338606	3.437282	0.994097
F	3.965967	-0.993534	-0.194012
F	2.690112	0.388227	-1.249352
F	4.732477	1.617169	0.021786
F	4.107554	0.770475	1.935911
O	2.001114	-0.443678	0.710504
N	-1.648861	-2.733175	0.044127
N	-1.208294	-3.385370	1.124885
N	-3.372390	-2.855068	1.362919
C	0.143104	-1.177228	-0.724196
C	-0.762784	-2.381855	-1.033873
C	1.241780	-1.565632	0.265769
C	-0.690151	0.000776	-0.290688
C	-1.257066	0.875690	-1.215243
C	-0.993972	0.224972	1.050180
C	3.049596	-0.020830	-0.004879
C	-2.067150	1.934843	-0.835663
C	-1.804191	1.268415	1.459432
C	-2.941034	-2.415992	0.208767
C	-2.333023	2.124717	0.508337
C	3.675498	1.169940	0.725070
C	-2.275540	-3.437304	1.886334
H	0.622674	-0.935278	-1.673661
H	-1.376827	-2.147309	-1.903247
H	-0.164132	-3.258357	-1.286736
H	0.830714	-2.010440	1.169754
H	1.882798	-2.325301	-0.188961
H	-0.595658	-0.435547	1.808747
H	-2.483766	2.597927	-1.580218
H	-2.023421	1.411351	2.507813
H	-3.514300	-1.875777	-0.529138
H	2.951095	1.979251	0.847623
H	-2.262611	-3.920633	2.850618

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	1.733988
Cl2	C21	1.723365
F3	C17	1.349689
F4	C17	1.358407
F5	C22	1.346041
F6	C22	1.346247
O7	C13	1.425889
O7	C17	1.337867
N8	C12	1.438973
N8	C20	1.340680
N8	N9	1.336972
N9	C23	1.312065
N10	C23	1.347606
N10	C20	1.308022
C11	C12	1.538720
C11	C13	1.529045
C11	C14	1.506631
C11	H24	1.090876
C12	H26	1.091137
C12	H25	1.089895
C13	H28	1.093060
C13	H27	1.088126
C14	C15	1.393438
C14	C16	1.393018
C15	C18	1.386406
C16	C19	1.383010
C16	H29	1.081833
C17	C22	1.530527
C18	C21	1.383140
C18	H30	1.080561
C19	C21	1.384738
C19	H31	1.080553
C20	H32	1.079338
C22	H33	1.093052
C23	H34	1.078711

Total SCF energy

	Value	Units
Total Energy	-2061.41519142	Eh
Nuclear Repulsion	2373.68896496	Eh
Electronic Energy	-4435.10415639	Eh
One Electron Energy	-7558.97631608	Eh
Two Electron Energy	3123.87215969	Eh
Potential Energy	-4117.27588087	Eh
Kinetic Energy	2055.86068945	Eh
Virial Ratio	2.00270179
Dispersion correction	-0.019821993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.25922	13.81362	-0.44560
y	-17.38607	17.24441	-0.14166
z	3.86727	-4.43785	-0.57059
μ [Debye]			1.87507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41519142	Eh
Final Single Point Energy	-2061.43501341
Nuclear Repulsion	2373.68896496	Eh
Dispersion correction	-0.019821993	Eh

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