diniconazole_Z_CONF21_water

Title:	diniconazole_Z_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465455
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H18Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diniconazole_Z_CONF21_water
Cl	1.123155	1.260286	1.901131
Cl	5.389265	-0.523836	-0.775216
O	-2.923968	-1.606107	1.675956
N	-1.211584	1.099741	-0.068673
N	-0.440569	1.344978	-1.147831
N	-1.190443	3.201527	-0.291198
C	-3.713503	-0.999180	-0.506543
C	-2.880262	-0.572099	0.727646
C	-5.151747	-1.250236	-0.045173
C	-3.156295	-2.262263	-1.159584
C	-3.734108	0.128722	-1.539029
C	-1.438050	-0.224869	0.399241
C	-0.427339	-1.082896	0.504604
C	0.999215	-0.879919	0.227326
C	-1.665955	2.219972	0.457216
C	1.788795	0.130844	0.772378
C	1.630560	-1.802933	-0.607876
C	-0.437662	2.632351	-1.265285
C	3.136645	0.251645	0.471012
C	2.970641	-1.705963	-0.929597
C	3.711662	-0.667199	-0.389062
H	-3.364400	0.329520	1.131109
H	-5.784806	-1.463462	-0.908194
H	-5.232221	-2.098368	0.634117
H	-5.567385	-0.373805	0.457475
H	-3.778537	-2.538224	-2.013017
H	-3.146485	-3.114770	-0.479529
H	-2.142014	-2.116925	-1.535632
H	-2.769119	0.273199	-2.026308
H	-4.043371	1.080835	-1.100621
H	-4.447443	-0.113054	-2.328436
H	-0.695038	-2.094362	0.786479
H	-2.525840	-1.289618	2.494917
H	-2.286552	2.327515	1.332081
H	1.046480	-2.614294	-1.023002
H	0.075145	3.188123	-2.032010
H	3.725939	1.045729	0.908449
H	3.426563	-2.431552	-1.588349
H	-1.358687	4.191538	-0.147325

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.729971
Cl2	C21	1.727432
O3	H33	0.964038
O3	C8	1.403700
N4	C12	1.422962
N4	N5	1.348773
N4	C15	1.318306
N5	C18	1.292723
N6	H39	1.014459
N6	C18	1.356277
N6	C15	1.322757
C7	C11	1.529253
C7	C8	1.549165
C7	C10	1.527194
C7	C9	1.531156
C8	C12	1.519340
C8	H22	1.100040
C9	H24	1.089605
C9	H23	1.091345
C9	H25	1.092493
C10	H27	1.090568
C10	H28	1.091467
C10	H26	1.091644
C11	H29	1.090650
C11	H30	1.092870
C11	H31	1.091085
C12	C13	1.329981
C13	C14	1.467358
C13	H32	1.083596
C14	C16	1.393614
C14	C17	1.395748
C15	H34	1.078005
C16	C19	1.386403
C17	C20	1.381566
C17	H35	1.082491
C18	H36	1.076903
C19	H37	1.081290
C19	C21	1.383707
C20	H38	1.080879
C20	C21	1.385756

Solvation input


CPCM Dielectric	-0.12362827Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1742.23943618	Eh
Nuclear Repulsion	2024.20299262	Eh
Electronic Energy	-3766.44242880	Eh
One Electron Energy	-6388.91179196	Eh
Two Electron Energy	2622.46936316	Eh
Potential Energy	-3479.47464611	Eh
Kinetic Energy	1737.23520993	Eh
Virial Ratio	2.00288057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-45.46520	42.29553	-3.16967
y	-8.24709	13.04347	4.79638
z	-8.62453	8.80400	0.17947
μ [Debye]			14.62014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1742.23943618	Eh
Dispersion correction	-0.02312627	Eh
Final Single Point Energy	-1742.26256245	Eh
CPCM Dielectric	-0.12362827	Eh
Nuclear Repulsion	2024.20299262	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License