tetraconazole_CONF78_gas

Title:	tetraconazole_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206228
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_CONF78_gas
Cl	-0.963152	0.840962	-2.806036
Cl	-3.295371	3.368598	1.280397
F	4.150257	-1.223332	0.190184
F	3.097382	-0.117298	-1.332272
F	2.997139	2.085172	0.347362
F	5.009402	1.334641	-0.051786
O	2.101250	-0.469655	0.639560
N	-1.599076	-2.705715	-0.078005
N	-1.152763	-3.409772	0.967044
N	-3.321509	-2.912294	1.231425
C	0.197246	-1.112664	-0.742286
C	-0.715097	-2.287468	-1.133938
C	1.297016	-1.569614	0.212811
C	-0.634601	0.034883	-0.228531
C	-1.217748	0.957824	-1.094578
C	-0.924213	0.179875	1.125578
C	3.253020	-0.221978	0.007252
C	-2.031388	1.986147	-0.646091
C	-1.736960	1.191502	1.603426
C	-2.893549	-2.408985	0.102211
C	-2.283757	2.095830	0.709285
C	3.848391	1.068328	0.575038
C	-2.219792	-3.511557	1.723959
H	0.681286	-0.803185	-1.670145
H	-1.332378	-1.988798	-1.981251
H	-0.123464	-3.147766	-1.451245
H	0.893806	-2.018617	1.118434
H	1.896861	-2.343584	-0.273147
H	-0.512737	-0.519710	1.840431
H	-2.460480	2.688197	-1.346425
H	-1.944056	1.272902	2.660759
H	-3.470879	-1.834588	-0.606068
H	4.029294	0.979732	1.649631
H	-2.202823	-4.044392	2.661663

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	1.734233
Cl2	C21	1.723215
F3	C17	1.356911
F4	C17	1.352592
F5	C22	1.345525
F6	C22	1.346023
O7	C13	1.427871
O7	C17	1.337061
N8	C12	1.439216
N8	C20	1.340219
N8	N9	1.336794
N9	C23	1.312186
N10	C23	1.347400
N10	C20	1.308279
C11	C12	1.538157
C11	C13	1.526600
C11	C14	1.507573
C11	H24	1.091327
C12	H26	1.091250
C12	H25	1.090036
C13	H28	1.093160
C13	H27	1.088272
C14	C15	1.393527
C14	C16	1.392303
C15	C18	1.385857
C16	C19	1.382854
C16	H29	1.081548
C17	C22	1.530274
C18	C21	1.383027
C18	H30	1.080491
C19	C21	1.384299
C19	H31	1.080494
C20	H32	1.079306
C22	H33	1.093309
C23	H34	1.078652

Total SCF energy

	Value	Units
Total Energy	-2061.41562476	Eh
Nuclear Repulsion	2376.84665178	Eh
Electronic Energy	-4438.26227655	Eh
One Electron Energy	-7565.54806039	Eh
Two Electron Energy	3127.28578384	Eh
Potential Energy	-4117.27833323	Eh
Kinetic Energy	2055.86270847	Eh
Virial Ratio	2.00270102
Dispersion correction	-0.019706386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.79087	12.77945	-0.01142
y	-18.66286	18.21074	-0.45212
z	5.30576	-5.40548	-0.09972
μ [Debye]			1.17717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41562476	Eh
Final Single Point Energy	-2061.43533115
Nuclear Repulsion	2376.84665178	Eh
Dispersion correction	-0.019706386	Eh

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