epoxiconazole_RS_CONF2_water

Title:	epoxiconazole_RS_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209695
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13ClFN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
epoxiconazole_RS_CONF2_water
Cl	-0.748565	-0.159093	2.650162
F	6.163778	0.349339	0.617583
O	0.182903	1.190945	-1.334608
N	-1.075387	-1.396118	-1.410903
N	-2.055472	-1.919933	-0.669594
N	-2.845175	-1.254684	-2.661812
C	0.697103	0.139374	-0.545156
C	-0.194741	1.151921	0.031416
C	0.272715	-1.269287	-0.926754
C	2.155957	0.218173	-0.230598
C	-1.629247	0.943574	0.353016
C	2.664471	-0.457614	0.875434
C	3.022097	0.940458	-1.043121
C	-1.994115	0.379409	1.569123
C	-2.637875	1.361085	-0.505877
C	4.018138	-0.417858	1.169892
C	4.379683	0.990904	-0.761545
C	-1.562109	-1.000476	-2.588592
C	-3.318772	0.222455	1.935011
C	-3.971409	1.205199	-0.159296
C	4.851486	0.307502	0.340679
C	-4.311072	0.639186	1.060321
C	-3.092217	-1.804273	-1.455791
H	0.288576	1.913797	0.643901
H	0.383669	-1.934515	-0.072460
H	0.952427	-1.629164	-1.700371
H	2.005498	-1.017179	1.527088
H	2.646260	1.471979	-1.906715
H	-2.378035	1.807216	-1.456666
H	4.416040	-0.938349	2.030701
H	5.056604	1.551938	-1.391992
H	-0.951765	-0.562496	-3.361817
H	-3.575310	-0.223184	2.886349
H	-4.744865	1.529506	-0.842132
H	-5.349606	0.518894	1.337737
H	-4.070177	-2.144750	-1.154868

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	1.734942
F2	C21	1.341841
O3	C8	1.417801
O3	C7	1.411892
N4	C9	1.438007
N4	N5	1.335847
N4	C18	1.334310
N5	C23	1.306263
N6	C23	1.348171
N6	C18	1.310054
C7	C9	1.519884
C7	C10	1.494460
C7	C8	1.467335
C8	C11	1.484804
C8	H24	1.090499
C9	H26	1.090873
C9	H25	1.088420
C10	C12	1.392329
C10	C13	1.389996
C11	C14	1.389362
C11	C15	1.389008
C12	C16	1.385893
C12	H27	1.082595
C13	C17	1.387397
C13	H28	1.081463
C14	C19	1.383194
C15	C20	1.386626
C15	H29	1.081919
C16	C21	1.381380
C16	H30	1.081771
C17	C21	1.380049
C17	H31	1.081871
C18	H32	1.078065
C19	C22	1.386869
C19	H33	1.081411
C20	C22	1.386797
C20	H34	1.081515
C22	H35	1.081657
C23	H36	1.078371

Solvation input


CPCM Dielectric	-0.02809161Eh
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	-1455.21963961	Eh
Nuclear Repulsion	2060.04444982	Eh
Electronic Energy	-3515.26408943	Eh
One Electron Energy	-6085.23977677	Eh
Two Electron Energy	2569.97568733	Eh
Potential Energy	-2905.78364166	Eh
Kinetic Energy	1450.56400205	Eh
Virial Ratio	2.00320954
Dispersion correction	-0.022093937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.62582	9.96514	0.33932
y	0.23464	-0.10225	0.13239
z	-7.53807	7.68384	0.14577
μ [Debye]			0.99720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.21963961	Eh
Final Single Point Energy	-1455.24173355
CPCM Dielectric	-0.02809161	Eh
Nuclear Repulsion	2060.04444982	Eh
Dispersion correction	-0.022093937	Eh

Report data

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