etaconazole_RR_CONF7_gas

Title:	etaconazole_RR_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209644
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_CONF7_gas
Cl	0.171883	0.133918	-1.985274
Cl	3.633159	3.003197	0.840372
O	-2.004895	-0.604281	-0.208818
O	-1.840241	-0.532969	2.002792
N	0.074199	-2.643611	-0.267236
N	1.406382	-2.557624	-0.337001
N	0.569309	-3.359369	-2.256837
C	-1.102153	-0.762134	0.837588
C	-2.992009	0.339525	0.180700
C	-2.741072	0.506820	1.690862
C	-0.642213	-2.222009	0.900967
C	0.080205	0.206215	0.758191
C	-2.897470	1.635939	-0.604291
C	-4.033520	2.588492	-0.255671
C	0.692155	0.634463	-0.418686
C	0.626008	0.658836	1.957764
C	1.779778	1.497638	-0.393596
C	1.711456	1.512891	2.006838
C	-0.408897	-3.118116	-1.425263
C	2.281991	1.932075	0.817839
C	1.657381	-2.992856	-1.546567
H	-3.969758	-0.119882	-0.003838
H	-2.304327	1.488530	1.915366
H	-3.637540	0.382759	2.297926
H	-1.523590	-2.852895	1.026545
H	0.007898	-2.365405	1.762892
H	-1.933243	2.114552	-0.410788
H	-2.920778	1.406705	-1.671213
H	-5.008069	2.137981	-0.451734
H	-4.014301	2.886938	0.794306
H	-3.971273	3.500443	-0.847661
H	0.182540	0.334913	2.889379
H	2.232879	1.817710	-1.320855
H	2.107479	1.845079	2.955845
H	-1.461919	-3.263580	-1.608472
H	2.664001	-3.059059	-1.928223

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	1.724942
Cl2	C20	1.724374
O3	C9	1.420172
O3	C8	1.390980
O4	C10	1.410659
O4	C8	1.398210
N5	C11	1.433769
N5	C19	1.341478
N5	N6	1.336777
N6	C21	1.309762
N7	C21	1.350080
N7	C19	1.306371
C8	C11	1.531926
C8	C12	1.530351
C9	C10	1.539983
C9	C13	1.518499
C9	H22	1.095948
C10	H23	1.097681
C10	H24	1.089758
C11	H25	1.091152
C11	H26	1.089092
C12	C15	1.393886
C12	C16	1.393464
C13	C14	1.522991
C13	H27	1.093731
C13	H28	1.091519
C14	H30	1.091738
C14	H29	1.091397
C14	H31	1.089028
C15	C17	1.388749
C16	C18	1.382033
C16	H32	1.081433
C17	C20	1.381495
C17	H33	1.080535
C18	C20	1.383815
C18	H34	1.080647
C19	H35	1.078694
C21	H36	1.078577

Total SCF energy

	Value	Units
Total Energy	-1777.69768447	Eh
Nuclear Repulsion	2087.13144257	Eh
Electronic Energy	-3864.82912703	Eh
One Electron Energy	-6588.00872964	Eh
Two Electron Energy	2723.17960261	Eh
Potential Energy	-3550.51730712	Eh
Kinetic Energy	1772.81962265	Eh
Virial Ratio	2.00275158
Dispersion correction	-0.021928973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.47081	25.94980	-1.52101
y	1.29867	-0.58027	0.71840
z	6.34804	-5.24894	1.09910
μ [Debye]			5.10743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69768447	Eh
Final Single Point Energy	-1777.71961344
Nuclear Repulsion	2087.13144257	Eh
Dispersion correction	-0.021928973	Eh

Report data

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