etaconazole_RS_CONF11_gas

Title:	etaconazole_RS_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209487
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_CONF11_gas
Cl	0.703884	-1.255277	2.693775
Cl	4.227779	-1.768663	-1.266768
O	-2.076536	0.180206	-0.547509
O	-1.920260	-0.936896	1.359895
N	-0.474740	2.317260	0.591425
N	0.821512	2.558898	0.809236
N	0.074159	3.788545	-0.910100
C	-1.255516	-0.007170	0.568054
C	-2.730131	-1.052354	-0.821991
C	-2.509902	-1.859822	0.473011
C	-1.177950	1.312331	1.339379
C	0.127772	-0.487971	0.134456
C	-4.184838	-0.795083	-1.162658
C	-4.370915	0.088340	-2.387239
C	1.052816	-1.046178	1.013837
C	0.527952	-0.316599	-1.186668
C	2.310785	-1.444754	0.588974
C	1.779204	-0.700972	-1.634437
C	-0.902433	3.053455	-0.445868
C	2.663842	-1.271750	-0.737256
C	1.107151	3.446413	-0.110434
H	-2.238668	-1.548638	-1.669032
H	-3.441689	-2.216447	0.915653
H	-1.856214	-2.721528	0.302304
H	-0.653696	1.170125	2.281591
H	-2.191515	1.653283	1.555789
H	-4.682335	-0.353097	-0.294255
H	-4.663825	-1.763517	-1.333763
H	-3.895163	-0.347452	-3.267475
H	-5.428141	0.217468	-2.617057
H	-3.942875	1.078541	-2.235923
H	-0.154922	0.142426	-1.887575
H	3.008021	-1.878020	1.291552
H	2.061660	-0.551973	-2.666787
H	-1.916071	3.022443	-0.813419
H	2.095239	3.868172	-0.205365

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	1.728487
Cl2	C20	1.724298
O3	C9	1.421876
O3	C8	1.397735
O4	C10	1.409267
O4	C8	1.390427
N5	C11	1.436601
N5	C19	1.341969
N5	N6	1.336450
N6	C21	1.309605
N7	C21	1.350405
N7	C19	1.307517
C8	C11	1.530373
C8	C12	1.527306
C9	C10	1.541926
C9	C13	1.516052
C9	H22	1.097867
C10	H24	1.094982
C10	H23	1.091485
C11	H26	1.091053
C11	H25	1.087579
C12	C15	1.393059
C12	C16	1.391000
C13	C14	1.521400
C13	H27	1.094065
C13	H28	1.093878
C14	H29	1.091362
C14	H30	1.089595
C14	H31	1.089318
C15	C17	1.386311
C16	C18	1.383427
C16	H32	1.080875
C17	C20	1.383281
C17	H33	1.080497
C18	C20	1.383223
C18	H34	1.080615
C19	H35	1.078665
C21	H36	1.078522

Total SCF energy

	Value	Units
Total Energy	-1777.70148069	Eh
Nuclear Repulsion	2056.82002998	Eh
Electronic Energy	-3834.52151067	Eh
One Electron Energy	-6527.11908591	Eh
Two Electron Energy	2692.59757524	Eh
Potential Energy	-3550.51682548	Eh
Kinetic Energy	1772.81534479	Eh
Virial Ratio	2.00275614
Dispersion correction	-0.021102110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.77619	31.29785	-1.47835
y	4.27050	-5.29750	-1.02700
z	-12.13919	11.82571	-0.31349
μ [Debye]			4.64427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70148069	Eh
Final Single Point Energy	-1777.7225828
Nuclear Repulsion	2056.82002998	Eh
Dispersion correction	-0.021102110	Eh

Report data

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