etaconazole_RR_CONF54_gas

Title:	etaconazole_RR_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209656
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_CONF54_gas
Cl	2.067804	-0.195566	1.894619
Cl	2.681996	4.631885	-0.268230
O	-1.555565	-0.468119	-0.793327
O	-0.679165	-0.933440	1.223684
N	-0.219446	-2.943749	-0.809526
N	-0.043440	-3.863192	0.144156
N	-1.633235	-4.522746	-1.294542
C	-0.352216	-0.591020	-0.084822
C	-2.654433	-0.564582	0.104325
C	-2.036071	-1.311628	1.280152
C	0.476435	-1.687524	-0.780683
C	0.431467	0.716111	-0.098095
C	-3.222326	0.797928	0.471811
C	-3.766538	1.572004	-0.718677
C	1.509449	0.969684	0.749566
C	0.098799	1.704264	-1.018957
C	2.200608	2.171890	0.702312
C	0.775982	2.909039	-1.086876
C	-1.176671	-3.352155	-1.657270
C	1.824392	3.137562	-0.213640
C	-0.907292	-4.791078	-0.187533
H	-3.423998	-1.163856	-0.391481
H	-2.442857	-1.000330	2.243778
H	-2.154320	-2.396272	1.190587
H	1.423033	-1.839807	-0.266689
H	0.692340	-1.374571	-1.803544
H	-4.029561	0.632658	1.191707
H	-2.462238	1.386079	0.994829
H	-2.990296	1.790237	-1.450891
H	-4.553847	1.015061	-1.229542
H	-4.191510	2.523655	-0.401219
H	-0.718645	1.529426	-1.703048
H	3.026217	2.347239	1.377101
H	0.488981	3.659533	-1.809600
H	-1.496038	-2.774086	-2.510075
H	-1.013764	-5.699193	0.385008

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	1.726475
Cl2	C20	1.723794
O3	C9	1.422180
O3	C8	1.401832
O4	C10	1.409755
O4	C8	1.391523
N5	C11	1.436379
N5	C19	1.342291
N5	N6	1.336362
N6	C21	1.310431
N7	C21	1.350727
N7	C19	1.307787
C8	C11	1.540521
C8	C12	1.524115
C9	C10	1.524145
C9	C13	1.521178
C9	H22	1.094159
C10	H24	1.094741
C10	H23	1.091309
C11	H26	1.091237
C11	H25	1.087855
C12	C15	1.394587
C12	C16	1.391079
C13	C14	1.520731
C13	H28	1.094168
C13	H27	1.094163
C14	H30	1.091340
C14	H31	1.089505
C14	H29	1.089181
C15	C17	1.387528
C16	C18	1.383717
C16	H32	1.080168
C17	C20	1.383123
C17	H33	1.080610
C18	C20	1.383448
C18	H34	1.080713
C19	H35	1.078627
C21	H36	1.078801

Total SCF energy

	Value	Units
Total Energy	-1777.70023837	Eh
Nuclear Repulsion	2033.41877694	Eh
Electronic Energy	-3811.11901530	Eh
One Electron Energy	-6480.10837317	Eh
Two Electron Energy	2668.98935787	Eh
Potential Energy	-3550.50681799	Eh
Kinetic Energy	1772.80657963	Eh
Virial Ratio	2.00276040
Dispersion correction	-0.021035213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.80450	28.11953	-0.68496
y	-7.14227	8.13649	0.99421
z	-6.19504	5.87556	-0.31949
μ [Debye]			3.17441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70023837	Eh
Final Single Point Energy	-1777.72127358
Nuclear Repulsion	2033.41877694	Eh
Dispersion correction	-0.021035213	Eh

Report data

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