etaconazole_RR_CONF87_water

Title:	etaconazole_RR_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209501
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RR_CONF87_water
Cl	0.208108	0.951541	-2.336652
Cl	2.831959	4.460502	0.691142
O	-1.365863	-0.633034	-0.408752
O	-0.472425	-1.250729	1.548450
N	0.025945	-3.099681	-0.515770
N	0.189240	-4.072366	0.385342
N	-1.398803	-4.633863	-1.098553
C	-0.153475	-0.783288	0.273261
C	-2.454218	-0.693973	0.512810
C	-1.756359	-0.741910	1.866135
C	0.714322	-1.840046	-0.415719
C	0.598498	0.545231	0.341892
C	-3.415419	0.465483	0.319890
C	-2.778729	1.847099	0.325603
C	0.796616	1.371738	-0.762556
C	1.138295	0.965772	1.553259
C	1.480911	2.573765	-0.665946
C	1.822878	2.162560	1.681324
C	-0.928790	-3.443726	-1.381367
C	1.984858	2.960254	0.563228
C	-0.678573	-4.965154	-0.010219
H	-2.992619	-1.632746	0.340911
H	-1.685832	0.243492	2.339702
H	-2.239432	-1.423343	2.564536
H	1.633815	-1.994416	0.145576
H	0.993120	-1.511000	-1.415045
H	-3.957227	0.320357	-0.617339
H	-4.166559	0.392886	1.111687
H	-3.549532	2.613700	0.242614
H	-2.222284	2.051568	1.241248
H	-2.097471	1.979094	-0.514465
H	1.021918	0.348229	2.432426
H	1.616437	3.195428	-1.539761
H	2.221591	2.459767	2.640861
H	-1.230612	-2.819276	-2.206660
H	-0.794727	-5.904050	0.508005

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	C15	1.732249
Cl2	C20	1.727624
O3	C9	1.427413
O3	C8	1.399144
O4	C10	1.417148
O4	C8	1.395112
N5	C11	1.438942
N5	N6	1.335958
N5	C19	1.333846
N6	C21	1.306384
N7	C21	1.346460
N7	C19	1.310466
C8	C11	1.531177
C8	C12	1.528115
C9	C10	1.523415
C9	C13	1.518375
C9	H22	1.095774
C10	H23	1.095562
C10	H24	1.088795
C11	H26	1.088417
C11	H25	1.088278
C12	C15	1.393618
C12	C16	1.391275
C13	C14	1.521272
C13	H28	1.093812
C13	H27	1.092253
C14	H30	1.090800
C14	H29	1.090276
C14	H31	1.089610
C15	C17	1.386529
C16	C18	1.384686
C16	H32	1.080665
C17	C20	1.383548
C17	H33	1.080919
C18	C20	1.383001
C18	H34	1.080748
C19	H35	1.078027
C21	H36	1.078691

Solvation input


CPCM Dielectric	-0.02687135Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1777.71805220	Eh
Nuclear Repulsion	2048.07240657	Eh
Electronic Energy	-3825.79045877	Eh
One Electron Energy	-6509.52581337	Eh
Two Electron Energy	2683.73535460	Eh
Potential Energy	-3550.54572303	Eh
Kinetic Energy	1772.82767083	Eh
Virial Ratio	2.00275852
Dispersion correction	-0.021666165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.50601	20.12196	-0.38405
y	-8.92523	10.40273	1.47750
z	9.02658	-8.28520	0.74138
μ [Debye]			4.31367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7180522	Eh
Final Single Point Energy	-1777.73971837
CPCM Dielectric	-0.02687135	Eh
Nuclear Repulsion	2048.07240657	Eh
Dispersion correction	-0.021666165	Eh

Report data

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