tetraconazole_CONF249_octanol

Title:	tetraconazole_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206164
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_CONF249_octanol
Cl	-1.568011	0.784040	-3.102495
Cl	-3.230437	3.476055	1.203619
F	2.809306	-0.148926	1.652740
F	3.932473	-1.362987	0.266972
F	5.108239	1.011802	0.839418
F	3.353040	2.094135	0.119580
O	2.130738	-0.264462	-0.469596
N	-1.550166	-2.657516	-0.111547
N	-0.878840	-3.353750	0.808816
N	-2.947676	-2.900248	1.529615
C	0.002748	-1.028793	-1.180191
C	-0.927554	-2.240635	-1.343679
C	1.265694	-1.408033	-0.426277
C	-0.752820	0.135404	-0.587787
C	-1.519590	0.989426	-1.380011
C	-0.789470	0.359836	0.786143
C	3.181345	-0.234689	0.349981
C	-2.280057	2.018987	-0.847964
C	-1.540481	1.376506	1.350992
C	-2.779496	-2.388280	0.334440
C	-2.281740	2.201183	0.523442
C	4.066544	0.955652	-0.019359
C	-1.755537	-3.477848	1.773141
H	0.316053	-0.774621	-2.196064
H	-1.722469	-1.998955	-2.047475
H	-0.379483	-3.086871	-1.757729
H	1.068025	-1.716064	0.600750
H	1.741452	-2.247423	-0.937448
H	-0.224743	-0.273754	1.456770
H	-2.861313	2.662354	-1.493881
H	-1.544074	1.516328	2.422887
H	-3.505866	-1.833349	-0.238908
H	4.440284	0.880096	-1.041444
H	-1.528420	-4.009001	2.684438

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	1.735361
Cl2	C21	1.728573
F3	C17	1.357553
F4	C17	1.357991
F5	C22	1.351214
F6	C22	1.350754
O7	C13	1.434550
O7	C17	1.332805
N8	C12	1.442077
N8	C20	1.335157
N8	N9	1.335099
N9	C23	1.309168
N10	C23	1.346893
N10	C20	1.311045
C11	C12	1.536474
C11	C13	1.518961
C11	C14	1.509033
C11	H24	1.093051
C12	H26	1.089924
C12	H25	1.088865
C13	H28	1.091887
C13	H27	1.090294
C14	C15	1.394600
C14	C16	1.392622
C15	C18	1.386138
C16	C19	1.384446
C16	H29	1.081709
C17	C22	1.528693
C18	C21	1.383457
C18	H30	1.081198
C19	C21	1.383617
C19	H31	1.080982
C20	H32	1.079023
C22	H33	1.090893
C23	H34	1.078966

Solvation input


CPCM Dielectric	-0.02710887Eh
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	-2061.44313054	Eh
Nuclear Repulsion	2357.85585998	Eh
Electronic Energy	-4419.29899052	Eh
One Electron Energy	-7527.56352881	Eh
Two Electron Energy	3108.26453829	Eh
Potential Energy	-4117.29266955	Eh
Kinetic Energy	2055.84953902	Eh
Virial Ratio	2.00272082
Dispersion correction	-0.019288754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.58311	11.58829	0.00518
y	-17.54543	16.90014	-0.64529
z	-2.50876	0.46116	-2.04759
μ [Debye]			5.45691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44313054	Eh
Final Single Point Energy	-2061.46241929
CPCM Dielectric	-0.02710887	Eh
Nuclear Repulsion	2357.85585998	Eh
Dispersion correction	-0.019288754	Eh

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