epoxiconazole_RR_CONF11_water

Title:	epoxiconazole_RR_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438011
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_CONF11_water
Cl	0.684622	-1.690174	2.190690
F	-4.553060	2.624720	0.557948
O	0.726371	0.015251	-1.820180
N	2.996022	1.198210	-0.410621
N	3.642955	1.252759	-1.577247
N	4.881260	0.182947	-0.040779
C	0.569407	0.718818	-0.607364
C	0.802734	-0.732717	-0.621157
C	1.660643	1.707199	-0.247219
C	-0.801495	1.229849	-0.314322
C	-0.312837	-1.662502	-0.317468
C	-1.680101	1.561044	-1.337786
C	-1.207862	1.375158	1.008456
C	-0.454735	-2.168729	0.969508
C	-1.249423	-2.031873	-1.274718
C	-2.951583	2.035924	-1.050329
C	-2.474382	1.846463	1.313152
C	3.741467	0.551424	0.487669
C	-1.489878	-3.021843	1.310838
C	-2.292458	-2.886672	-0.951352
C	-3.323408	2.169166	0.272186
C	-2.412588	-3.381155	0.339147
C	4.764064	0.639553	-1.302445
H	1.796350	-1.114301	-0.390780
H	1.539558	2.012413	0.791624
H	1.557168	2.603917	-0.857489
H	-1.383435	1.447480	-2.371795
H	-0.541020	1.106481	1.818597
H	-1.162741	-1.644574	-2.280744
H	-3.639479	2.294895	-1.844162
H	-2.795250	1.954075	2.340572
H	3.422004	0.388134	1.505215
H	-1.579920	-3.397166	2.320992
H	-3.012711	-3.164576	-1.708716
H	-3.226005	-4.045310	0.597935
H	5.536639	0.519043	-2.045128

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	1.737364
F2	C21	1.342100
O3	C8	1.415254
O3	C7	1.410875
N4	C9	1.438404
N4	C18	1.334521
N4	N5	1.335108
N5	C23	1.307067
N6	C18	1.309260
N6	C23	1.346857
C7	C9	1.515717
C7	C8	1.470233
C7	C10	1.492112
C8	H24	1.089015
C8	C11	1.483653
C9	H25	1.089501
C9	H26	1.089605
C10	C13	1.391399
C10	C12	1.388927
C11	C14	1.390219
C11	C15	1.389229
C12	H27	1.081703
C12	C16	1.387375
C13	H28	1.083141
C13	C17	1.385295
C14	C19	1.384135
C15	H29	1.081482
C15	C20	1.386784
C16	C21	1.380237
C16	H30	1.081868
C17	C21	1.381518
C17	H31	1.081725
C18	H32	1.078944
C19	H33	1.081382
C19	C22	1.387329
C20	H34	1.081478
C20	C22	1.387203
C22	H35	1.081536
C23	H36	1.078412

Solvation input


CPCM Dielectric	-0.03193540Eh
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	-1455.22247302	Eh
Nuclear Repulsion	2039.22792996	Eh
Electronic Energy	-3494.45040298	Eh
One Electron Energy	-6043.10503557	Eh
Two Electron Energy	2548.65463259	Eh
Potential Energy	-2905.78911307	Eh
Kinetic Energy	1450.56664005	Eh
Virial Ratio	2.00320966
Dispersion correction	-0.020363648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16738	-1.74836	-1.58098
y	-1.16607	1.13362	-0.03245
z	-5.50868	6.43016	0.92148
μ [Debye]			4.65204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22247302	Eh
Final Single Point Energy	-1455.24283667
CPCM Dielectric	-0.0319354	Eh
Nuclear Repulsion	2039.22792996	Eh
Dispersion correction	-0.020363648	Eh

Report data

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