tetraconazole_CONF181_gas

Title:	tetraconazole_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206323
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_CONF181_gas
Cl	-2.389558	0.498642	-2.737832
Cl	-2.395739	5.089186	-0.011990
F	3.012158	-2.017403	-0.149706
F	3.277655	-0.130159	-1.162004
F	3.001629	-0.754029	2.279976
F	3.283597	1.169170	1.282218
O	1.444914	-0.441707	0.073934
N	-0.668213	-2.852132	0.878023
N	-1.363087	-3.701762	0.117726
N	0.389747	-4.740988	1.052577
C	-0.866458	-0.739952	-0.365937
C	-1.042271	-1.465497	0.972914
C	0.538413	-0.906790	-0.928284
C	-1.256029	0.715840	-0.273269
C	-1.951701	1.356652	-1.298637
C	-0.902467	1.499295	0.823362
C	2.748348	-0.690937	-0.049616
C	-2.307529	2.694571	-1.229812
C	-1.242891	2.836734	0.919743
C	0.380418	-3.486421	1.422828
C	-1.952762	3.426772	-0.111364
C	3.494153	-0.154854	1.173540
C	-0.694585	-4.821770	0.254878
H	-1.530491	-1.237678	-1.075851
H	-0.432692	-1.029296	1.761855
H	-2.083909	-1.399588	1.287634
H	0.726270	-1.955831	-1.167543
H	0.647757	-0.320988	-1.843691
H	-0.334368	1.065446	1.634225
H	-2.852099	3.156401	-2.040782
H	-0.952436	3.413619	1.786072
H	1.095976	-2.997097	2.065795
H	4.567297	-0.350154	1.105112
H	-1.003030	-5.731748	-0.235301

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	1.731815
Cl2	C21	1.723289
F3	C17	1.356144
F4	C17	1.353531
F5	C22	1.351218
F6	C22	1.345059
O7	C13	1.429156
O7	C17	1.332787
N8	C12	1.439333
N8	C20	1.341179
N8	N9	1.335205
N9	C23	1.311535
N10	C23	1.348564
N10	C20	1.308094
C11	C12	1.532921
C11	C13	1.522410
C11	C14	1.509862
C11	H24	1.092085
C12	H26	1.090139
C12	H25	1.088249
C13	H28	1.092287
C13	H27	1.092256
C14	C15	1.394984
C14	C16	1.393344
C15	C18	1.386138
C16	C19	1.383445
C16	H29	1.080953
C17	C22	1.529615
C18	C21	1.383078
C18	H30	1.080516
C19	C21	1.383923
C19	H31	1.080595
C20	H32	1.079290
C22	H33	1.092915
C23	H34	1.078644

Total SCF energy

	Value	Units
Total Energy	-2061.41763284	Eh
Nuclear Repulsion	2354.55863257	Eh
Electronic Energy	-4415.97626541	Eh
One Electron Energy	-7520.72683514	Eh
Two Electron Energy	3104.75056974	Eh
Potential Energy	-4117.27763971	Eh
Kinetic Energy	2055.86000687	Eh
Virial Ratio	2.00270331
Dispersion correction	-0.019036607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.30370	7.48946	0.18576
y	-12.84742	13.55238	0.70496
z	4.75488	-4.51618	0.23869
μ [Debye]			1.94982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41763284	Eh
Final Single Point Energy	-2061.43666944
Nuclear Repulsion	2354.55863257	Eh
Dispersion correction	-0.019036607	Eh

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