tetraconazole_CONF257_gas

Title:	tetraconazole_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206298
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_CONF257_gas
Cl	-1.649925	0.751065	-3.058558
Cl	-3.072428	3.424933	1.342022
F	2.595704	-0.313664	1.605139
F	3.896897	-1.389463	0.260945
F	4.858569	1.051600	0.941495
F	3.048846	2.014288	0.185409
O	2.068124	-0.414275	-0.562591
N	-1.631859	-2.752498	-0.128500
N	-0.922958	-3.432777	0.777538
N	-2.970536	-2.981588	1.567775
C	-0.082258	-1.144306	-1.221404
C	-1.042401	-2.334115	-1.372492
C	1.204518	-1.550648	-0.518638
C	-0.794239	0.021312	-0.580881
C	-1.543582	0.922055	-1.335081
C	-0.795996	0.209080	0.798577
C	3.056738	-0.327808	0.334539
C	-2.243339	1.971149	-0.760557
C	-1.489759	1.242128	1.402460
C	-2.848866	-2.483119	0.364494
C	-2.207333	2.124761	0.613820
C	3.855722	0.945904	0.049733
C	-1.766209	-3.549739	1.775871
H	0.197152	-0.864743	-2.240865
H	-1.851476	-2.055718	-2.047543
H	-0.528729	-3.189035	-1.814917
H	1.030919	-1.892136	0.501551
H	1.662058	-2.382617	-1.061291
H	-0.246016	-0.469511	1.435958
H	-2.806266	2.656210	-1.378154
H	-1.469489	1.358218	2.476485
H	-3.598461	-1.931454	-0.182068
H	4.270486	0.931748	-0.961558
H	-1.503428	-4.069219	2.683993

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	1.735200
Cl2	C21	1.723112
F3	C17	1.351731
F4	C17	1.355874
F5	C22	1.346148
F6	C22	1.345697
O7	C13	1.427967
O7	C17	1.337788
N8	C12	1.438757
N8	C20	1.340416
N8	N9	1.336497
N9	C23	1.312029
N10	C23	1.347777
N10	C20	1.308113
C11	C12	1.536342
C11	C13	1.521442
C11	C14	1.508593
C11	H24	1.093401
C12	H26	1.091094
C12	H25	1.089863
C13	H28	1.093612
C13	H27	1.089741
C14	C15	1.393438
C14	C16	1.392180
C15	C18	1.385762
C16	C19	1.383174
C16	H29	1.081304
C17	C22	1.530305
C18	C21	1.383403
C18	H30	1.080565
C19	C21	1.384163
C19	H31	1.080471
C20	H32	1.079332
C22	H33	1.093133
C23	H34	1.078702

Total SCF energy

	Value	Units
Total Energy	-2061.41692535	Eh
Nuclear Repulsion	2372.45799765	Eh
Electronic Energy	-4433.87492300	Eh
One Electron Energy	-7556.78606896	Eh
Two Electron Energy	3122.91114597	Eh
Potential Energy	-4117.27721842	Eh
Kinetic Energy	2055.86029307	Eh
Virial Ratio	2.00270283
Dispersion correction	-0.019562702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.29754	11.22527	-0.07227
y	-17.87738	17.48973	-0.38765
z	-3.00057	1.59080	-1.40977
μ [Debye]			3.72089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.41692535	Eh
Final Single Point Energy	-2061.43648805
Nuclear Repulsion	2372.45799765	Eh
Dispersion correction	-0.019562702	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License