etaconazole_RR_CONF37_water

Title:	etaconazole_RR_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437877
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_RR_CONF37_water
Cl	-0.162184	1.142728	-2.546031
Cl	3.870473	2.585746	0.616787
O	-2.271637	0.151244	-0.737363
O	-1.689391	-0.962781	1.131682
N	0.107932	-2.610217	-0.471674
N	-0.096277	-3.515020	0.490079
N	2.094706	-3.335634	0.033944
C	-1.233690	-0.566176	-0.130392
C	-3.262131	0.452348	0.243764
C	-3.083121	-0.706134	1.209233
C	-0.956484	-1.802737	-1.006376
C	0.029029	0.270952	0.043657
C	-3.054229	1.827188	0.860523
C	-4.224166	2.237317	1.742331
C	0.574399	1.042155	-0.981591
C	0.726959	0.232142	1.247848
C	1.749851	1.759501	-0.813591
C	1.903802	0.934287	1.441912
C	1.415236	-2.508284	-0.719781
C	2.404364	1.698232	0.403301
C	1.117618	-3.922093	0.751844
H	-4.233911	0.412909	-0.253958
H	-3.334394	-0.468003	2.242733
H	-3.662845	-1.582681	0.903819
H	-0.681749	-1.504490	-2.016819
H	-1.857212	-2.411420	-1.078054
H	-2.126349	1.845527	1.439993
H	-2.934191	2.553099	0.053054
H	-4.064644	3.231161	2.159650
H	-5.157794	2.262958	1.177664
H	-4.365293	1.554295	2.581626
H	0.348728	-0.362982	2.065889
H	2.145660	2.354449	-1.624847
H	2.417718	0.880020	2.391117
H	1.822120	-1.842822	-1.465296
H	1.307576	-4.684666	1.490671

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	1.732092
Cl2	C20	1.727059
O3	C8	1.400157
O3	C9	1.426307
O4	C8	1.399210
O4	C10	1.419283
N5	N6	1.336166
N5	C19	1.334538
N5	C11	1.439066
N6	C21	1.306817
N7	C19	1.309309
N7	C21	1.346854
C8	C11	1.540543
C8	C12	1.524971
C9	H22	1.092538
C9	C13	1.521118
C9	C10	1.518636
C10	H23	1.089939
C10	H24	1.094391
C11	H25	1.088773
C11	H26	1.089469
C12	C16	1.392368
C12	C15	1.394029
C13	H27	1.094113
C13	H28	1.092411
C13	C14	1.521362
C14	H29	1.089646
C14	H31	1.091262
C14	H30	1.091406
C15	C17	1.387262
C16	C18	1.384062
C16	H32	1.080010
C17	C20	1.383101
C17	H33	1.081094
C18	C20	1.383072
C18	H34	1.080761
C19	H35	1.078975
C21	H36	1.078641

Solvation input


CPCM Dielectric	-0.02765492Eh
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	-1777.71626306	Eh
Nuclear Repulsion	2055.99800240	Eh
Electronic Energy	-3833.71426546	Eh
One Electron Energy	-6525.76885756	Eh
Two Electron Energy	2692.05459210	Eh
Potential Energy	-3550.53626931	Eh
Kinetic Energy	1772.82000625	Eh
Virial Ratio	2.00276185
Dispersion correction	-0.021243980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.97234	26.06642	-1.90592
y	-2.98107	3.92363	0.94256
z	12.02816	-11.95819	0.06997
μ [Debye]			5.40743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71626306	Eh
Final Single Point Energy	-1777.73750704
CPCM Dielectric	-0.02765492	Eh
Nuclear Repulsion	2055.9980024	Eh
Dispersion correction	-0.021243980	Eh

Report data

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