tetraconazole_CONF527_octanol

Title:	tetraconazole_CONF527_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206081
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_CONF527_octanol
Cl	-1.676219	-0.311699	-2.531603
Cl	-4.756232	3.132829	0.144763
F	4.010395	0.832916	-1.141685
F	4.009262	1.266018	0.971968
F	6.086473	-0.290889	0.164442
F	4.696781	-1.795318	-0.597032
O	2.592844	-0.271187	0.179815
N	-1.089357	-2.153880	0.853406
N	-2.204800	-1.855738	1.521674
N	-2.560465	-3.576516	0.134899
C	0.220590	-0.271690	-0.048396
C	0.120155	-1.379379	1.009091
C	1.452077	0.598569	0.163306
C	-1.017118	0.591802	-0.044955
C	-1.928874	0.627882	-1.096152
C	-1.315701	1.370604	1.071751
C	3.809737	0.268714	0.075051
C	-3.079678	1.402714	-1.051031
C	-2.449159	2.157720	1.147352
C	-1.317197	-3.175304	0.024452
C	-3.326596	2.164051	0.076049
C	4.853641	-0.819504	0.324453
C	-3.058027	-2.733913	1.060933
H	0.325572	-0.753124	-1.022058
H	0.966193	-2.059484	0.928663
H	0.122095	-0.972047	2.019590
H	1.522385	1.326382	-0.647432
H	1.398749	1.140323	1.109544
H	-0.650940	1.360327	1.926337
H	-3.769763	1.407322	-1.883256
H	-2.644501	2.747876	2.031734
H	-0.556958	-3.590423	-0.619218
H	4.765777	-1.244230	1.324888
H	-4.077729	-2.773976	1.411755

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	1.734118
Cl2	C21	1.728326
F3	C17	1.356110
F4	C17	1.356055
F5	C22	1.350893
F6	C22	1.351278
O7	C13	1.434607
O7	C17	1.335401
N8	C12	1.444648
N8	C20	1.335059
N8	N9	1.334048
N9	C23	1.308232
N10	C23	1.347252
N10	C20	1.311063
C11	C12	1.534712
C11	C13	1.522737
C11	C14	1.509156
C11	H24	1.091246
C12	H26	1.089510
C12	H25	1.088481
C13	H27	1.091765
C13	H28	1.091654
C14	C16	1.393814
C14	C15	1.391983
C15	C18	1.388074
C16	C19	1.382025
C16	H29	1.082742
C17	C22	1.528449
C18	C21	1.382357
C18	H30	1.081128
C19	C21	1.384784
C19	H31	1.081006
C20	H32	1.079166
C22	H33	1.090405
C23	H34	1.079108

Solvation input


CPCM Dielectric	-0.02978252Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.44148047	Eh
Nuclear Repulsion	2302.85137769	Eh
Electronic Energy	-4364.29285816	Eh
One Electron Energy	-7417.19661432	Eh
Two Electron Energy	3052.90375616	Eh
Potential Energy	-4117.29665183	Eh
Kinetic Energy	2055.85517136	Eh
Virial Ratio	2.00271727
Dispersion correction	-0.018508777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.23629	12.19887	0.96258
y	-7.00022	7.46559	0.46537
z	10.15222	-8.93420	1.21802
μ [Debye]			4.11951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44148047	Eh
Final Single Point Energy	-2061.45998925
CPCM Dielectric	-0.02978252	Eh
Nuclear Repulsion	2302.85137769	Eh
Dispersion correction	-0.018508777	Eh

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