tetraconazole_CONF520_water

Title:	tetraconazole_CONF520_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205892
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_CONF520_water
Cl	-0.558357	0.957763	-2.372482
Cl	-4.861076	2.920793	0.113460
F	2.949005	-1.497950	-0.668916
F	3.010227	0.550290	-1.350859
F	5.127660	-0.999490	0.971488
F	5.202215	1.040169	0.192990
O	2.677697	0.137172	0.827303
N	-0.932516	-2.324990	0.904706
N	-1.032978	-2.864020	-0.311126
N	-2.857752	-3.332446	0.908191
C	0.261269	-0.259706	0.335305
C	0.177091	-1.472372	1.262023
C	1.363206	0.707514	0.766865
C	-1.024424	0.529084	0.272536
C	-1.476149	1.111576	-0.910603
C	-1.794329	0.746304	1.412382
C	3.306190	-0.238630	-0.294311
C	-2.650075	1.846164	-0.975234
C	-2.970123	1.476033	1.383878
C	-2.026705	-2.601157	1.611521
C	-3.391177	2.015193	0.180760
C	4.821137	-0.224646	-0.092158
C	-2.197105	-3.457998	-0.256163
H	0.475330	-0.633326	-0.666826
H	1.096415	-2.052265	1.206788
H	0.048269	-1.186655	2.305158
H	1.365576	1.587803	0.122295
H	1.179706	1.050900	1.784206
H	-1.474841	0.342638	2.363986
H	-2.976358	2.277032	-1.911195
H	-3.543557	1.617225	2.288904
H	-2.169475	-2.266735	2.626722
H	5.358481	-0.579721	-0.972037
H	-2.586877	-4.010129	-1.096664

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	1.732943
Cl2	C21	1.727786
F3	C17	1.361542
F4	C17	1.351400
F5	C22	1.351178
F6	C22	1.351402
O7	C13	1.434165
O7	C17	1.339496
N8	C12	1.444251
N8	N9	1.333752
N8	C20	1.331580
N9	C23	1.308061
N10	C23	1.344596
N10	C20	1.311524
C11	C12	1.528545
C11	C13	1.528406
C11	C14	1.509681
C11	H24	1.090725
C12	H26	1.089202
C12	H25	1.088340
C13	H27	1.091048
C13	H28	1.089297
C14	C15	1.393976
C14	C16	1.392547
C15	C18	1.386326
C16	C19	1.384127
C16	H29	1.081928
C17	C22	1.528439
C18	C21	1.383519
C18	H30	1.080801
C19	C21	1.384006
C19	H31	1.080664
C20	H32	1.078357
C22	H33	1.090415
C23	H34	1.078523

Solvation input


CPCM Dielectric	-0.03497962Eh
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	-2061.43059702	Eh
Nuclear Repulsion	2347.31725258	Eh
Electronic Energy	-4408.74784960	Eh
One Electron Energy	-7506.64949995	Eh
Two Electron Energy	3097.90165035	Eh
Potential Energy	-4117.30711163	Eh
Kinetic Energy	2055.87651460	Eh
Virial Ratio	2.00270156
Dispersion correction	-0.019168807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.81247	11.50722	0.69474
y	-8.03982	8.94848	0.90866
z	11.37241	-10.03532	1.33709
μ [Debye]			4.47251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43059702	Eh
Final Single Point Energy	-2061.44976583
CPCM Dielectric	-0.03497962	Eh
Nuclear Repulsion	2347.31725258	Eh
Dispersion correction	-0.019168807	Eh

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