epoxiconazole_RS_CONF15_water

Title:	epoxiconazole_RS_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209697
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_CONF15_water
Cl	-0.735836	1.540016	2.940789
F	5.571621	-0.565393	-0.174103
O	-0.505398	0.884233	-1.366919
N	-0.459055	-2.188969	-1.140669
N	-1.162366	-2.197214	-2.275812
N	0.529863	-3.667316	-2.388195
C	0.022164	0.059735	-0.345712
C	-0.606102	1.351740	-0.036275
C	-0.726448	-1.230744	-0.095220
C	1.507833	-0.067071	-0.312311
C	-1.969787	1.453507	0.542532
C	2.254368	-0.059152	-1.484204
C	2.152646	-0.253491	0.906589
C	-2.137521	1.566969	1.918415
C	-3.105909	1.449731	-0.258899
C	3.631258	-0.226786	-1.444979
C	3.526733	-0.421514	0.963747
C	0.548434	-3.057225	-1.228777
C	-3.390683	1.683950	2.494896
C	-4.368959	1.564102	0.302201
C	4.240490	-0.404532	-0.219364
C	-4.510976	1.683657	1.676724
C	-0.536166	-3.100895	-2.982339
H	0.065767	2.173886	0.206275
H	-1.802486	-1.078189	-0.045981
H	-0.413241	-1.661641	0.855018
H	1.771384	0.079458	-2.442357
H	1.583961	-0.262644	1.828219
H	-3.001284	1.357744	-1.331380
H	4.216919	-0.220557	-2.354512
H	4.031354	-0.559832	1.910484
H	1.251660	-3.224816	-0.428479
H	-3.493668	1.768129	3.567899
H	-5.241827	1.560529	-0.336016
H	-5.493323	1.773628	2.119809
H	-0.867206	-3.367505	-3.973498

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	1.735136
F2	C21	1.341579
O3	C7	1.414561
O3	C8	1.413972
N4	C9	1.443142
N4	N5	1.335389
N4	C18	1.332916
N5	C23	1.306884
N6	C23	1.345458
N6	C18	1.310269
C7	C9	1.512780
C7	C10	1.491445
C7	C8	1.469608
C8	C11	1.484928
C8	H24	1.089111
C9	H26	1.089368
C9	H25	1.087913
C10	C13	1.391493
C10	C12	1.389500
C11	C14	1.390706
C11	C15	1.390352
C12	C16	1.387612
C12	H27	1.081917
C13	C17	1.385501
C13	H28	1.083000
C14	C19	1.384352
C15	C20	1.386798
C15	H29	1.081491
C16	C21	1.380177
C16	H30	1.081798
C17	C21	1.381843
C17	H31	1.081705
C18	H32	1.078467
C19	C22	1.387250
C19	H33	1.081216
C20	C22	1.387002
C20	H34	1.081310
C22	H35	1.081399
C23	H36	1.078455

Solvation input


CPCM Dielectric	-0.03117068Eh
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	-1455.22312903	Eh
Nuclear Repulsion	2008.99043801	Eh
Electronic Energy	-3464.21356704	Eh
One Electron Energy	-5982.68731900	Eh
Two Electron Energy	2518.47375196	Eh
Potential Energy	-2905.79903844	Eh
Kinetic Energy	1450.57590941	Eh
Virial Ratio	2.00320371
Dispersion correction	-0.019815419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.34280	10.20895	-1.13385
y	-2.15046	2.88627	0.73581
z	-4.30024	6.22786	1.92762
μ [Debye]			5.98417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.22312903	Eh
Final Single Point Energy	-1455.24294445
CPCM Dielectric	-0.03117068	Eh
Nuclear Repulsion	2008.99043801	Eh
Dispersion correction	-0.019815419	Eh

Report data

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