tetraconazole_CONF39_gas

Title:	tetraconazole_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206271
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_CONF39_gas
Cl	-1.041817	0.833387	-2.908226
Cl	-3.269558	3.429913	1.194609
F	4.207597	-1.205357	0.063502
F	3.228169	-0.186844	-1.565409
F	4.203758	1.132672	1.536376
F	3.232606	2.156789	-0.132815
O	2.184872	-0.328969	0.408599
N	-1.519476	-2.649147	-0.087345
N	-1.028521	-3.312921	0.963853
N	-3.201132	-2.858689	1.273299
C	0.229466	-1.043102	-0.838463
C	-0.674228	-2.240402	-1.177825
C	1.366708	-1.456405	0.089864
C	-0.606108	0.102165	-0.324156
C	-1.237457	0.991270	-1.191638
C	-0.848681	0.278458	1.035423
C	3.353611	-0.185918	-0.210338
C	-2.053146	2.016914	-0.740684
C	-1.661791	1.288491	1.516391
C	-2.815524	-2.377757	0.119492
C	-2.257820	2.158735	0.619935
C	4.027197	1.123961	0.202232
C	-2.072408	-3.417788	1.752093
H	0.683016	-0.745675	-1.786278
H	-1.321347	-1.971165	-2.012400
H	-0.077659	-3.097834	-1.493663
H	1.007518	-1.856568	1.035882
H	1.943030	-2.255806	-0.382634
H	-0.396754	-0.392380	1.753311
H	-2.520328	2.692613	-1.442644
H	-1.829783	1.395268	2.578375
H	-3.424988	-1.837428	-0.588781
H	4.996388	1.237062	-0.291695
H	-2.018203	-3.923085	2.703609

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	1.734900
Cl2	C21	1.723298
F3	C17	1.357769
F4	C17	1.360865
F5	C22	1.345805
F6	C22	1.345498
O7	C13	1.429019
O7	C17	1.330225
N8	C12	1.438980
N8	C20	1.340214
N8	N9	1.336656
N9	C23	1.312257
N10	C23	1.347536
N10	C20	1.308151
C11	C12	1.537972
C11	C13	1.525100
C11	C14	1.508089
C11	H24	1.092027
C12	H26	1.091255
C12	H25	1.089847
C13	H28	1.092906
C13	H27	1.088163
C14	C15	1.393425
C14	C16	1.392256
C15	C18	1.385876
C16	C19	1.382984
C16	H29	1.081492
C17	C22	1.529613
C18	C21	1.383217
C18	H30	1.080544
C19	C21	1.384272
C19	H31	1.080478
C20	H32	1.079376
C22	H33	1.093658
C23	H34	1.078724

Total SCF energy

	Value	Units
Total Energy	-2061.41556533	Eh
Nuclear Repulsion	2375.53561124	Eh
Electronic Energy	-4436.95117658	Eh
One Electron Energy	-7563.06242928	Eh
Two Electron Energy	3126.11125270	Eh
Potential Energy	-4117.27683007	Eh
Kinetic Energy	2055.86126474	Eh
Virial Ratio	2.00270169
Dispersion correction	-0.019589008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.96065	11.33854	0.37790
y	-17.77654	17.44232	-0.33422
z	2.64427	-3.48517	-0.84090
μ [Debye]			2.49255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41556533	Eh
Final Single Point Energy	-2061.43515434
Nuclear Repulsion	2375.53561124	Eh
Dispersion correction	-0.019589008	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License