tetraconazole_CONF604_octanol

Title:	tetraconazole_CONF604_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433202
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_CONF604_octanol
Cl	-0.498467	0.479381	-2.626730
Cl	-1.641428	4.836647	0.240264
F	1.839996	0.951633	1.236326
F	3.134574	-0.742462	1.563041
F	4.292412	1.285740	0.170091
F	2.747881	1.148635	-1.370367
O	1.562722	-0.880231	-0.016353
N	-1.869335	-3.303807	0.543688
N	-1.619978	-3.896537	-0.624264
N	-1.852506	-5.424619	0.994408
C	-0.809293	-1.134996	0.026965
C	-2.001832	-1.866547	0.646435
C	0.497287	-1.482654	0.730183
C	-1.037190	0.356285	0.041657
C	-0.900913	1.161244	-1.086070
C	-1.355756	0.998380	1.236670
C	2.436911	-0.084276	0.598781
C	-1.086002	2.536135	-1.038272
C	-1.546675	2.365030	1.319613
C	-2.007529	-4.223542	1.499440
C	-1.408843	3.124881	0.170207
C	3.426428	0.444101	-0.439285
C	-1.617165	-5.166292	-0.305462
H	-0.727930	-1.480198	-1.004872
H	-2.121171	-1.637402	1.705143
H	-2.917653	-1.558727	0.140055
H	0.484437	-1.153033	1.771803
H	0.672755	-2.559354	0.725989
H	-1.451150	0.419993	2.147274
H	-0.976470	3.134289	-1.932090
H	-1.793406	2.824508	2.266494
H	-2.218450	-3.974484	2.527764
H	3.981608	-0.360532	-0.922633
H	-1.436275	-5.935677	-1.040094

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	1.732205
Cl2	C21	1.728915
F3	C17	1.354946
F4	C17	1.360051
F5	C22	1.352636
F6	C22	1.350447
O7	C17	1.332719
O7	C13	1.433660
N8	C12	1.447007
N8	N9	1.333274
N8	C20	1.333594
N9	C23	1.309168
N10	C20	1.312126
N10	C23	1.346024
C11	C14	1.508666
C11	H24	1.091088
C11	C13	1.523986
C11	C12	1.530052
C12	H25	1.089776
C12	H26	1.090826
C13	H28	1.090912
C13	H27	1.092606
C14	C15	1.392228
C14	C16	1.393494
C15	C18	1.388117
C16	C19	1.382412
C16	H29	1.082973
C17	C22	1.528367
C18	C21	1.382487
C18	H30	1.081062
C19	H31	1.081009
C19	C21	1.384740
C20	H32	1.078873
C22	H33	1.090543
C23	H34	1.079055

Solvation input


CPCM Dielectric	-0.03032839Eh
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	-2061.44044867	Eh
Nuclear Repulsion	2373.08138433	Eh
Electronic Energy	-4434.52183300	Eh
One Electron Energy	-7558.34147979	Eh
Two Electron Energy	3123.81964679	Eh
Potential Energy	-4117.29272188	Eh
Kinetic Energy	2055.85227321	Eh
Virial Ratio	2.00271818
Dispersion correction	-0.018818664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.29740	15.49853	-0.79887
y	-21.18519	20.93121	-0.25398
z	7.65687	-6.44915	1.20772
μ [Debye]			3.73677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.44044867	Eh
Final Single Point Energy	-2061.45926733
CPCM Dielectric	-0.03032839	Eh
Nuclear Repulsion	2373.08138433	Eh
Dispersion correction	-0.018818664	Eh

Report data

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