etaconazole_RS_CONF41_gas

Title:	etaconazole_RS_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437837
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_CONF41_gas
Cl	1.476537	-0.725664	2.368341
Cl	4.110957	-3.479870	-1.353199
O	-1.181816	0.524361	-1.065065
O	-1.105517	-0.114908	1.089439
N	-0.794361	2.723270	0.595665
N	-1.296554	2.921689	1.818193
N	-2.444359	4.107301	0.298030
C	-0.333530	0.373955	0.034797
C	-2.395768	-0.170605	-0.814572
C	-2.460755	-0.136063	0.704928
C	0.245876	1.763796	0.354057
C	0.795901	-0.602917	-0.276260
C	-3.545437	0.514982	-1.521276
C	-4.864941	-0.208134	-1.284703
C	1.635803	-1.138837	0.699249
C	1.033559	-0.973434	-1.595898
C	2.654306	-2.022406	0.373090
C	2.043303	-1.853266	-1.944985
C	-1.497298	3.432768	-0.300251
C	2.848552	-2.377406	-0.949710
C	-2.280487	3.756761	1.592644
H	-2.306196	-1.208318	-1.167954
H	-2.989749	0.754962	1.065832
H	-2.935784	-1.018611	1.134701
H	0.851870	2.101251	-0.488221
H	0.883127	1.720856	1.234186
H	-3.335910	0.555306	-2.592671
H	-3.616966	1.549004	-1.172910
H	-4.820007	-1.247281	-1.614614
H	-5.147231	-0.206655	-0.230808
H	-5.673036	0.273908	-1.832850
H	0.406043	-0.566437	-2.375851
H	3.287489	-2.427823	1.149250
H	2.199121	-2.126602	-2.978916
H	-1.280015	3.429263	-1.356730
H	-2.896212	4.138603	2.391881

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	1.726831
Cl2	C20	1.723919
O3	C8	1.397107
O3	C9	1.421057
O4	C8	1.395429
O4	C10	1.408888
N5	C11	1.435638
N5	C19	1.341705
N5	N6	1.336466
N6	C21	1.310092
N7	C19	1.307616
N7	C21	1.351206
C8	C11	1.539252
C8	C12	1.525336
C9	H22	1.099886
C9	C10	1.521281
C9	C13	1.513671
C10	H24	1.090527
C10	H23	1.097275
C11	H26	1.087456
C11	H25	1.091117
C12	C15	1.394368
C12	C16	1.391118
C13	H27	1.092435
C13	C14	1.523140
C13	H28	1.093470
C14	H29	1.091186
C14	H31	1.088966
C14	H30	1.091047
C15	C17	1.387235
C16	C18	1.384034
C16	H32	1.080625
C17	C20	1.383314
C17	H33	1.080605
C18	C20	1.383373
C18	H34	1.080743
C19	H35	1.078597
C21	H36	1.078749

Total SCF energy

	Value	Units
Total Energy	-1777.70177499	Eh
Nuclear Repulsion	2018.17163467	Eh
Electronic Energy	-3795.87340965	Eh
One Electron Energy	-6449.68485006	Eh
Two Electron Energy	2653.81144040	Eh
Potential Energy	-3550.50975753	Eh
Kinetic Energy	1772.80798254	Eh
Virial Ratio	2.00276048
Dispersion correction	-0.020487871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.13018	32.87423	-0.25595
y	10.92815	-11.58285	-0.65470
z	-9.85468	8.82673	-1.02795
μ [Debye]			3.16535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70177499	Eh
Final Single Point Energy	-1777.72226286
Nuclear Repulsion	2018.17163467	Eh
Dispersion correction	-0.020487871	Eh

Report data

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