tetraconazole_CONF20_water

Title:	tetraconazole_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433157
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_CONF20_water
Cl	-0.807406	0.700760	-2.872727
Cl	-2.991380	3.399692	1.187716
F	3.789438	-0.879697	-0.815416
F	2.305204	0.649503	-1.143497
F	2.949543	1.817506	1.263736
F	4.600965	1.624835	-0.152260
O	2.108041	-0.685251	0.647714
N	-1.648144	-2.840548	0.009573
N	-1.247645	-3.537108	1.078232
N	-3.348103	-2.801016	1.365518
C	0.184430	-1.335055	-0.780385
C	-0.758775	-2.512721	-1.077891
C	1.305674	-1.769474	0.161352
C	-0.586787	-0.136584	-0.294253
C	-1.082876	0.830069	-1.165620
C	-0.884938	0.027112	1.057127
C	2.948380	-0.038692	-0.164655
C	-1.820371	1.919807	-0.727777
C	-1.623157	1.098398	1.527918
C	-2.890660	-2.399525	0.204480
C	-2.079747	2.042999	0.625083
C	3.781535	0.932732	0.670996
C	-2.299073	-3.485367	1.855619
H	0.632040	-1.109536	-1.748349
H	-1.379366	-2.264960	-1.937376
H	-0.187063	-3.401322	-1.343146
H	0.920285	-2.232492	1.066544
H	1.925443	-2.516343	-0.338717
H	-0.536468	-0.699038	1.780211
H	-2.182087	2.656031	-1.431707
H	-1.832378	1.191251	2.584251
H	-3.424938	-1.811316	-0.525030
H	4.372696	0.419332	1.429311
H	-2.311381	-3.973757	2.817321

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	1.734018
Cl2	C21	1.728655
F3	C17	1.355787
F4	C17	1.358462
F5	C22	1.351435
F6	C22	1.352118
O7	C17	1.335721
O7	C13	1.433834
N8	C12	1.442576
N8	N9	1.337022
N8	C20	1.332793
N9	C23	1.308628
N10	C23	1.344990
N10	C20	1.310900
C11	C12	1.537870
C11	H24	1.090031
C11	C13	1.527343
C11	C14	1.505800
C12	H26	1.089416
C12	H25	1.088684
C13	H28	1.091786
C13	H27	1.087328
C14	C16	1.393527
C14	C15	1.392768
C15	C18	1.386771
C16	C19	1.383570
C16	H29	1.082393
C17	C22	1.528439
C18	C21	1.382998
C18	H30	1.080917
C19	C21	1.384145
C19	H31	1.080849
C20	H32	1.078716
C22	H33	1.089997
C23	H34	1.078678

Solvation input


CPCM Dielectric	-0.03097259Eh
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	-2061.43047967	Eh
Nuclear Repulsion	2409.56877437	Eh
Electronic Energy	-4470.99925404	Eh
One Electron Energy	-7631.26982553	Eh
Two Electron Energy	3160.27057149	Eh
Potential Energy	-4117.30851054	Eh
Kinetic Energy	2055.87803087	Eh
Virial Ratio	2.00270077
Dispersion correction	-0.020403452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.27142	11.82757	0.55616
y	-21.38035	20.00195	-1.37840
z	5.34174	-5.80398	-0.46224
μ [Debye]			3.95653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43047967	Eh
Final Single Point Energy	-2061.45088312
CPCM Dielectric	-0.03097259	Eh
Nuclear Repulsion	2409.56877437	Eh
Dispersion correction	-0.020403452	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License