tetraconazole_CONF229_gas

Title:	tetraconazole_CONF229_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206305
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_CONF229_gas
Cl	-1.609245	0.263433	-2.911858
Cl	-1.625564	4.916678	-0.288269
F	3.387098	-0.720997	-0.742861
F	2.103754	1.012371	-0.766280
F	3.671754	-0.480830	1.990825
F	2.358289	1.264581	1.962562
O	1.467654	-0.791826	0.389809
N	-1.370334	-3.142453	0.974254
N	-0.304729	-3.934175	1.122356
N	-2.124690	-5.156471	0.656938
C	-0.826140	-1.062208	-0.248923
C	-1.266216	-1.707733	1.072371
C	0.625149	-1.375562	-0.605695
C	-1.055594	0.428450	-0.254597
C	-1.402377	1.115077	-1.416762
C	-0.872125	1.194912	0.893154
C	2.492211	-0.031827	0.007944
C	-1.583337	2.488405	-1.440239
C	-1.044660	2.567530	0.901311
C	-2.448167	-3.889760	0.693230
C	-1.403541	3.207376	-0.271960
C	3.221507	0.531664	1.228962
C	-0.803249	-5.130984	0.923760
H	-1.436739	-1.512270	-1.036727
H	-0.578189	-1.486677	1.886798
H	-2.247331	-1.323507	1.354645
H	0.803953	-2.451038	-0.608871
H	0.840755	-0.989796	-1.603739
H	-0.578981	0.716575	1.817084
H	-1.856678	2.987689	-2.358669
H	-0.891250	3.132509	1.809547
H	-3.431806	-3.473415	0.535181
H	4.062257	1.162415	0.927578
H	-0.191461	-6.017461	0.980220

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	1.733033
Cl2	C21	1.723738
F3	C17	1.356277
F4	C17	1.356713
F5	C22	1.344731
F6	C22	1.349252
O7	C13	1.428842
O7	C17	1.331592
N8	C12	1.441835
N8	C20	1.341330
N8	N9	1.335766
N9	C23	1.311608
N10	C23	1.348351
N10	C20	1.307865
C11	C12	1.534988
C11	C13	1.526996
C11	C14	1.508225
C11	H24	1.093628
C12	H26	1.090823
C12	H25	1.088824
C13	H28	1.091510
C13	H27	1.090243
C14	C15	1.393680
C14	C16	1.392285
C15	C18	1.385398
C16	C19	1.383443
C16	H29	1.080919
C17	C22	1.529797
C18	C21	1.383518
C18	H30	1.080515
C19	C21	1.383750
C19	H31	1.080569
C20	H32	1.079754
C22	H33	1.093407
C23	H34	1.078570

Total SCF energy

	Value	Units
Total Energy	-2061.41473497	Eh
Nuclear Repulsion	2371.86304318	Eh
Electronic Energy	-4433.27777815	Eh
One Electron Energy	-7555.67166176	Eh
Two Electron Energy	3122.39388361	Eh
Potential Energy	-4117.27244788	Eh
Kinetic Energy	2055.85771291	Eh
Virial Ratio	2.00270302
Dispersion correction	-0.019056793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.41647	11.13561	-0.28087
y	-16.61219	17.37531	0.76312
z	5.53276	-5.52096	0.01180
μ [Debye]			2.06712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41473497	Eh
Final Single Point Energy	-2061.43379176
Nuclear Repulsion	2371.86304318	Eh
Dispersion correction	-0.019056793	Eh

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