epoxiconazole_RS_CONF12_water

Title:	epoxiconazole_RS_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437985
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_CONF12_water
Cl	-0.803665	0.070212	2.557627
F	6.169496	0.399702	0.653275
O	0.245655	1.060637	-1.516240
N	-1.059307	-1.581631	-1.234286
N	-1.573123	-1.281014	-2.429058
N	-3.158988	-2.115627	-1.077158
C	0.737386	0.065757	-0.644382
C	-0.152154	1.128164	-0.157892
C	0.326430	-1.367501	-0.919459
C	2.190874	0.167303	-0.305015
C	-1.598672	0.988375	0.149774
C	3.084448	0.791393	-1.166866
C	2.662226	-0.378176	0.885907
C	-2.008469	0.571418	1.411254
C	-2.575320	1.354052	-0.768713
C	4.432909	0.873427	-0.849210
C	4.005339	-0.304600	1.218226
C	-2.016152	-2.068103	-0.441426
C	-3.344058	0.515249	1.767293
C	-3.918895	1.304170	-0.429379
C	4.867231	0.322489	0.339166
C	-4.302512	0.890588	0.837099
C	-2.829479	-1.610149	-2.281151
H	0.335369	1.923026	0.408001
H	0.565862	-1.980514	-0.051553
H	0.929193	-1.745103	-1.746230
H	2.739871	1.222338	-2.096984
H	1.980710	-0.860599	1.575067
H	-2.282081	1.684556	-1.755616
H	5.130866	1.359628	-1.517627
H	4.371815	-0.722937	2.146014
H	-1.828803	-2.398227	0.568328
H	-3.634788	0.181342	2.753834
H	-4.665879	1.592365	-1.156495
H	-5.349271	0.852622	1.106820
H	-3.540785	-1.493031	-3.083448

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	1.736932
F2	C21	1.341835
O3	C8	1.417011
O3	C7	1.411284
N4	N5	1.334862
N4	C18	1.334479
N4	C9	1.437092
N5	C23	1.307148
N6	C18	1.308621
N6	C23	1.346731
C7	C8	1.468558
C7	C10	1.496031
C7	C9	1.516173
C8	H24	1.090742
C8	C11	1.485467
C9	H25	1.089208
C9	H26	1.090622
C10	C12	1.389514
C10	C13	1.392126
C11	C14	1.390366
C11	C15	1.389669
C12	C16	1.387798
C12	H27	1.081465
C13	C17	1.385569
C13	H28	1.082653
C14	C19	1.383371
C15	H29	1.081295
C15	C20	1.386661
C16	C21	1.380002
C16	H30	1.081812
C17	H31	1.081712
C17	C21	1.381610
C18	H32	1.078742
C19	C22	1.387362
C19	H33	1.081333
C20	H34	1.081545
C20	C22	1.386427
C22	H35	1.081617
C23	H36	1.078589

Solvation input


CPCM Dielectric	-0.03120956Eh
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	-1455.21928512	Eh
Nuclear Repulsion	2059.54118447	Eh
Electronic Energy	-3514.76046958	Eh
One Electron Energy	-6084.11348700	Eh
Two Electron Energy	2569.35301741	Eh
Potential Energy	-2905.78318201	Eh
Kinetic Energy	1450.56389689	Eh
Virial Ratio	2.00320936
Dispersion correction	-0.022126796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.61842	9.70977	0.09135
y	-0.71311	0.56473	-0.14838
z	-6.55752	7.51390	0.95638
μ [Debye]			2.47094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.21928512	Eh
Final Single Point Energy	-1455.24141191
CPCM Dielectric	-0.03120956	Eh
Nuclear Repulsion	2059.54118447	Eh
Dispersion correction	-0.022126796	Eh

Report data

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