etaconazole_RS_CONF59_water

Title:	etaconazole_RS_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209302
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_RS_CONF59_water
Cl	0.594732	-1.211993	2.491474
Cl	4.458360	-1.320413	-1.170833
O	-2.001940	0.184416	-0.927917
O	-1.953228	-1.054148	0.940985
N	-0.389976	2.217245	0.659764
N	-0.599785	2.906060	-0.464583
N	1.472498	3.283806	0.313271
C	-1.280406	-0.042766	0.251894
C	-3.026100	-0.802979	-1.068391
C	-2.601262	-1.842960	-0.043221
C	-1.311719	1.219447	1.131841
C	0.157318	-0.431441	-0.095890
C	-4.393445	-0.188973	-0.812469
C	-5.528805	-1.145576	-1.141638
C	1.055147	-0.935491	0.843913
C	0.645522	-0.206258	-1.379586
C	2.374524	-1.216509	0.523604
C	1.958006	-0.475527	-1.728171
C	0.851179	2.439549	1.096965
C	2.813656	-0.981266	-0.766926
C	0.538148	3.529207	-0.624254
H	-2.981248	-1.203031	-2.084957
H	-3.429573	-2.371853	0.426344
H	-1.917070	-2.582113	-0.473403
H	-1.037701	0.976711	2.156160
H	-2.321349	1.627977	1.146118
H	-4.489633	0.710328	-1.425386
H	-4.464805	0.132510	0.231069
H	-5.491220	-2.053626	-0.537615
H	-6.494493	-0.675875	-0.956165
H	-5.505229	-1.445872	-2.190536
H	-0.014168	0.192048	-2.135815
H	3.047093	-1.606942	1.274561
H	2.301330	-0.288733	-2.735839
H	1.246175	1.989600	1.994568
H	0.700364	4.200668	-1.452605

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	1.732886
Cl2	C20	1.727198
O3	C9	1.429540
O3	C8	1.401491
O4	C10	1.418039
O4	C8	1.396578
N5	C11	1.438078
N5	N6	1.335156
N5	C19	1.334552
N6	C21	1.307172
N7	C21	1.346174
N7	C19	1.308810
C8	C11	1.538983
C8	C12	1.529403
C9	C10	1.520862
C9	C13	1.520570
C9	H22	1.093371
C10	H24	1.095227
C10	H23	1.089182
C11	H26	1.089244
C11	H25	1.087767
C12	C15	1.394056
C12	C16	1.391735
C13	C14	1.520685
C13	H28	1.094265
C13	H27	1.092548
C14	H31	1.091293
C14	H29	1.091243
C14	H30	1.089758
C15	C17	1.386479
C16	C18	1.384425
C16	H32	1.079686
C17	C20	1.383345
C17	H33	1.081075
C18	C20	1.382715
C18	H34	1.080814
C19	H35	1.078966
C21	H36	1.078582

Solvation input


CPCM Dielectric	-0.02809169Eh
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	-1777.71646863	Eh
Nuclear Repulsion	2058.65435476	Eh
Electronic Energy	-3836.37082339	Eh
One Electron Energy	-6531.24967503	Eh
Two Electron Energy	2694.87885164	Eh
Potential Energy	-3550.54754409	Eh
Kinetic Energy	1772.83107545	Eh
Virial Ratio	2.00275570
Dispersion correction	-0.021333378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.72893	34.01712	-1.71181
y	1.22939	-2.65785	-1.42846
z	-8.16874	8.14516	-0.02358
μ [Debye]			5.66733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71646863	Eh
Final Single Point Energy	-1777.73780201
CPCM Dielectric	-0.02809169	Eh
Nuclear Repulsion	2058.65435476	Eh
Dispersion correction	-0.021333378	Eh

Report data

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