etaconazole_RS_CONF18_water

Title:	etaconazole_RS_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437755
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
etaconazole_RS_CONF18_water
Cl	1.245112	-0.800544	2.409735
Cl	4.210220	-3.460635	-1.123196
O	-1.101363	0.538263	-1.213524
O	-1.235698	-0.101098	0.921130
N	-0.825656	2.701861	0.568895
N	-1.180895	3.553754	-0.396807
N	-2.521723	3.786213	1.387895
C	-0.348809	0.368299	-0.046301
C	-2.343454	-0.160945	-1.096350
C	-2.179355	-0.900029	0.228891
C	0.214552	1.726355	0.380660
C	0.797849	-0.615046	-0.286473
C	-3.503369	0.819258	-1.126248
C	-4.844921	0.110480	-1.233443
C	1.553753	-1.170066	0.745627
C	1.145073	-0.968079	-1.586923
C	2.600703	-2.045222	0.498508
C	2.184865	-1.839563	-1.863727
C	-1.640038	2.843463	1.615668
C	2.905372	-2.373052	-0.810618
C	-2.194337	4.178420	0.141582
H	-2.429299	-0.863967	-1.930212
H	-3.091717	-0.950816	0.822347
H	-1.804617	-1.918727	0.084241
H	0.895462	2.097653	-0.382588
H	0.782154	1.633479	1.304536
H	-3.377207	1.489169	-1.979609
H	-3.481961	1.443980	-0.228446
H	-4.908571	-0.487198	-2.144380
H	-5.026747	-0.556368	-0.388607
H	-5.661884	0.831194	-1.255967
H	0.589598	-0.554824	-2.416094
H	3.167703	-2.461847	1.318998
H	2.422711	-2.093208	-2.886988
H	-1.545105	2.265127	2.520462
H	-2.716090	4.962497	-0.384287

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	1.732357
Cl2	C20	1.727186
O3	C8	1.399155
O3	C9	1.430179
O4	C10	1.417030
O4	C8	1.393854
N5	N6	1.335851
N5	C11	1.438429
N5	C19	1.333793
N6	C21	1.306574
N7	C21	1.346961
N7	C19	1.310735
C8	C11	1.531009
C8	C12	1.529534
C9	C13	1.518912
C9	H22	1.094045
C9	C10	1.526249
C10	H24	1.095033
C10	H23	1.089575
C11	H26	1.088276
C11	H25	1.088140
C12	C15	1.394514
C12	C16	1.391534
C13	H27	1.092210
C13	H28	1.093976
C13	C14	1.521058
C14	H30	1.091556
C14	H29	1.091365
C14	H31	1.089663
C15	C17	1.386748
C16	C18	1.384656
C16	H32	1.080211
C17	C20	1.383512
C17	H33	1.080865
C18	C20	1.383033
C18	H34	1.080726
C19	H35	1.078025
C21	H36	1.078676

Solvation input


CPCM Dielectric	-0.02675548Eh
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	-1777.71927243	Eh
Nuclear Repulsion	2023.79932651	Eh
Electronic Energy	-3801.51859894	Eh
One Electron Energy	-6461.07463568	Eh
Two Electron Energy	2659.55603674	Eh
Potential Energy	-3550.54003070	Eh
Kinetic Energy	1772.82075828	Eh
Virial Ratio	2.00276312
Dispersion correction	-0.020749091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.88939	31.89325	0.00386
y	10.27844	-11.83415	-1.55571
z	-9.22855	8.68964	-0.53891
μ [Debye]			4.18484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71927243	Eh
Final Single Point Energy	-1777.74002152
CPCM Dielectric	-0.02675548	Eh
Nuclear Repulsion	2023.79932651	Eh
Dispersion correction	-0.020749091	Eh

Report data

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