epoxiconazole_RR_CONF7_water

Title:	epoxiconazole_RR_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438005
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RR_CONF7_water
Cl	0.172675	-1.465406	2.409154
F	-4.506495	2.633486	0.176953
O	0.967486	-0.056428	-1.605062
N	3.103220	1.166265	-0.273781
N	3.806841	0.376548	0.544290
N	4.905506	0.688237	-1.389204
C	0.690821	0.655403	-0.418436
C	0.898351	-0.798857	-0.398877
C	1.774105	1.620039	0.033883
C	-0.693350	1.194427	-0.276143
C	-0.262816	-1.710414	-0.240173
C	-1.147855	1.606771	0.973419
C	-1.547455	1.279202	-1.369385
C	-0.684617	-2.079806	1.031630
C	-0.965618	-2.201656	-1.333299
C	-2.434338	2.096405	1.135599
C	-2.837764	1.766277	-1.224113
C	3.764359	1.330372	-1.419129
C	-1.776806	-2.907444	1.228534
C	-2.059199	-3.035720	-1.155476
C	-3.257310	2.164817	0.028836
C	-2.466057	-3.385736	0.123689
C	4.874166	0.123829	-0.167521
H	1.851537	-1.186648	-0.043913
H	1.706019	1.795106	1.106092
H	1.625033	2.579277	-0.461752
H	-0.506507	1.539555	1.842520
H	-1.216524	0.963257	-2.348772
H	-0.657049	-1.926805	-2.332889
H	-2.788903	2.412353	2.107467
H	-3.503389	1.831941	-2.074401
H	3.386720	1.931008	-2.231249
H	-2.089815	-3.172232	2.229143
H	-2.595143	-3.409190	-2.017375
H	-3.321658	-4.031195	0.268930
H	5.672281	-0.492390	0.215446

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	C14	1.734938
F2	C21	1.342405
O3	C7	1.411144
O3	C8	1.418049
N4	C9	1.437746
N4	C18	1.332613
N4	N5	1.337152
N5	C23	1.307564
N6	C18	1.309752
N6	C23	1.346123
C7	C9	1.519414
C7	C8	1.469123
C7	C10	1.492221
C8	H24	1.088552
C8	C11	1.484733
C9	H25	1.088539
C9	H26	1.089961
C10	C13	1.389914
C10	C12	1.392123
C11	C15	1.389307
C11	C14	1.389910
C12	C16	1.386031
C12	H27	1.082212
C13	C17	1.386810
C13	H28	1.080988
C14	C19	1.384425
C15	H29	1.081637
C15	C20	1.386796
C16	H30	1.081696
C16	C21	1.380901
C17	C21	1.380121
C17	H31	1.081831
C18	H32	1.078385
C19	C22	1.387268
C19	H33	1.081344
C20	C22	1.387194
C20	H34	1.081474
C22	H35	1.081557
C23	H36	1.078600

Solvation input


CPCM Dielectric	-0.02986963Eh
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	-1455.22266232	Eh
Nuclear Repulsion	2040.60307791	Eh
Electronic Energy	-3495.82574023	Eh
One Electron Energy	-6046.20269539	Eh
Two Electron Energy	2550.37695516	Eh
Potential Energy	-2905.79029908	Eh
Kinetic Energy	1450.56763677	Eh
Virial Ratio	2.00320911
Dispersion correction	-0.020145000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.69512	-3.19269	-1.49757
y	-1.55073	1.82257	0.27184
z	-7.00494	7.00017	-0.00478
μ [Debye]			3.86873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22266232	Eh
Final Single Point Energy	-1455.24280732
CPCM Dielectric	-0.02986963	Eh
Nuclear Repulsion	2040.60307791	Eh
Dispersion correction	-0.020145000	Eh

Report data

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