epoxiconazole_RS_CONF3_water

Title:	epoxiconazole_RS_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437981
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_RS_CONF3_water
Cl	-1.505425	-0.472317	2.294647
F	5.611235	-0.864194	0.364561
O	0.204141	2.319841	-0.638820
N	-0.447118	-1.190550	-1.538791
N	-1.538539	-1.625470	-0.903380
N	-0.068041	-3.298567	-1.173416
C	0.415725	0.919451	-0.655795
C	-0.374951	1.557333	0.404899
C	-0.252997	0.210134	-1.819267
C	1.804582	0.466002	-0.355824
C	-1.855784	1.486607	0.465742
C	2.032430	-0.538572	0.577980
C	2.881471	1.011181	-1.047654
C	-2.476591	0.582460	1.321135
C	-2.661182	2.319275	-0.302788
C	3.317432	-0.996767	0.828010
C	4.172694	0.567838	-0.807838
C	0.420503	-2.194141	-1.682156
C	-3.853931	0.492062	1.412243
C	-4.043994	2.242261	-0.223304
C	4.363990	-0.431061	0.127580
C	-4.639733	1.328439	0.632808
C	-1.264880	-2.887620	-0.710264
H	0.119705	1.678952	1.367612
H	0.371394	0.302104	-2.708281
H	-1.221456	0.648217	-2.052583
H	1.204342	-0.970196	1.126159
H	2.723206	1.790515	-1.782114
H	-2.202834	3.036573	-0.970275
H	3.497886	-1.776206	1.555997
H	5.013987	0.993126	-1.338569
H	1.373258	-2.083170	-2.174502
H	-4.310937	-0.225020	2.080395
H	-4.653727	2.898645	-0.828895
H	-5.717081	1.261946	0.700735
H	-1.963411	-3.546439	-0.219159

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	1.733045
F2	C21	1.341411
O3	C7	1.416386
O3	C8	1.416374
N4	C9	1.441619
N4	N5	1.335703
N4	C18	1.334359
N5	C23	1.305835
N6	C18	1.310438
N6	C23	1.347520
C7	C10	1.491483
C7	C8	1.468718
C7	C9	1.517889
C8	C11	1.483769
C8	H24	1.089170
C9	H26	1.088240
C9	H25	1.090261
C10	C13	1.391236
C10	C12	1.390350
C11	C15	1.390194
C11	C14	1.390892
C12	C16	1.386971
C12	H27	1.082834
C13	C17	1.386117
C13	H28	1.082516
C14	C19	1.383307
C15	H29	1.081729
C15	C20	1.387234
C16	H30	1.081690
C16	C21	1.380547
C17	H31	1.081813
C17	C21	1.381810
C18	H32	1.078175
C19	H33	1.081429
C19	C22	1.387274
C20	H34	1.081367
C20	C22	1.386688
C22	H35	1.081533
C23	H36	1.078505

Solvation input


CPCM Dielectric	-0.02874740Eh
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	-1455.22042395	Eh
Nuclear Repulsion	2060.43320879	Eh
Electronic Energy	-3515.65363274	Eh
One Electron Energy	-6086.06568358	Eh
Two Electron Energy	2570.41205084	Eh
Potential Energy	-2905.79137161	Eh
Kinetic Energy	1450.57094765	Eh
Virial Ratio	2.00320527
Dispersion correction	-0.021533505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.52686	7.97659	-0.55027
y	5.31631	-4.12489	1.19142
z	-8.36919	7.53361	-0.83558
μ [Debye]			3.95450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22042395	Eh
Final Single Point Energy	-1455.24195746
CPCM Dielectric	-0.0287474	Eh
Nuclear Repulsion	2060.43320879	Eh
Dispersion correction	-0.021533505	Eh

Report data

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