tetraconazole_CONF481_water

Title:	tetraconazole_CONF481_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433110
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF481_water
Cl	-1.684158	0.690361	-3.073332
Cl	-3.324911	3.338664	1.268569
F	2.793885	-0.304958	1.766094
F	4.061243	-1.070229	0.197746
F	4.286579	1.466563	-0.864030
F	4.912932	1.279380	1.220055
O	2.121978	-0.111333	-0.357356
N	-1.464568	-2.650260	-0.183598
N	-2.674351	-2.171445	0.118134
N	-1.883772	-3.419999	1.806855
C	0.079175	-0.984167	-1.207624
C	-0.773743	-2.250155	-1.387406
C	1.354267	-1.317989	-0.453148
C	-0.729628	0.129295	-0.590320
C	-1.578952	0.923526	-1.357095
C	-0.720697	0.369076	0.781137
C	3.165672	-0.092287	0.477531
C	-2.379905	1.910681	-0.805336
C	-1.506817	1.345944	1.366662
C	-1.006257	-3.381201	0.833958
C	-2.332494	2.111367	0.562327
C	3.840888	1.275620	0.397120
C	-2.878900	-2.660660	1.312633
H	0.379701	-0.694442	-2.217451
H	-1.524937	-2.089353	-2.156668
H	-0.149488	-3.079573	-1.719650
H	1.154629	-1.726767	0.540002
H	1.910100	-2.068805	-1.017814
H	-0.093525	-0.221622	1.435059
H	-3.027234	2.506926	-1.432905
H	-1.471713	1.501729	2.435533
H	-0.053053	-3.886475	0.813337
H	3.164022	2.084102	0.673563
H	-3.793403	-2.467096	1.850894

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	1.735196
Cl2	C21	1.729141
F3	C17	1.357884
F4	C17	1.355248
F5	C22	1.351147
F6	C22	1.351486
O7	C17	1.336674
O7	C13	1.433379
N8	C20	1.334070
N8	C12	1.444464
N8	N9	1.335620
N9	C23	1.306905
N10	C20	1.310750
N10	C23	1.345783
C11	C13	1.518727
C11	H24	1.092706
C11	C14	1.508318
C11	C12	1.537048
C12	H25	1.087159
C12	H26	1.089961
C13	H27	1.092383
C13	H28	1.091569
C14	C16	1.392289
C14	C15	1.392874
C15	C18	1.385799
C16	H29	1.081611
C16	C19	1.383870
C17	C22	1.527597
C18	C21	1.383121
C18	H30	1.080919
C19	C21	1.383680
C19	H31	1.080734
C20	H32	1.079039
C22	H33	1.090051
C23	H34	1.078660

Solvation input


CPCM Dielectric	-0.03407601Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43098957	Eh
Nuclear Repulsion	2360.95231792	Eh
Electronic Energy	-4422.38330748	Eh
One Electron Energy	-7533.49030914	Eh
Two Electron Energy	3111.10700166	Eh
Potential Energy	-4117.30881388	Eh
Kinetic Energy	2055.87782431	Eh
Virial Ratio	2.00270112
Dispersion correction	-0.019555399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.52505	11.93278	0.40774
y	-16.34524	15.68151	-0.66373
z	-0.43905	-0.52603	-0.96508
μ [Debye]			3.15241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43098957	Eh
Final Single Point Energy	-2061.45054497
CPCM Dielectric	-0.03407601	Eh
Nuclear Repulsion	2360.95231792	Eh
Dispersion correction	-0.019555399	Eh

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