etaconazole_RS_CONF42_water

Title:	etaconazole_RS_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437743
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_CONF42_water
Cl	1.538349	0.626843	-1.976228
Cl	4.204544	-3.672046	-0.303460
O	-1.123569	0.376087	-0.733612
O	-1.325159	-0.356660	1.367888
N	-0.854186	2.522576	1.028037
N	-1.686327	2.711734	2.055108
N	-2.175077	4.119998	0.375201
C	-0.411026	0.162914	0.452037
C	-2.385154	-0.293034	-0.667900
C	-2.258286	-1.111315	0.611751
C	0.136359	1.482225	1.008423
C	0.752376	-0.801993	0.221503
C	-3.527245	0.708701	-0.647764
C	-4.879620	0.031800	-0.813839
C	1.659305	-0.665245	-0.828537
C	0.963375	-1.851260	1.110407
C	2.722235	-1.539641	-0.996913
C	2.010982	-2.744527	0.962977
C	-1.167428	3.355407	0.035374
C	2.884032	-2.577961	-0.096683
C	-2.452353	3.676106	1.615870
H	-2.477631	-0.942379	-1.543185
H	-3.183006	-1.189590	1.182214
H	-1.886681	-2.122266	0.415098
H	0.976452	1.830173	0.411012
H	0.507668	1.325419	2.019739
H	-3.380259	1.429419	-1.455487
H	-3.505823	1.272719	0.289443
H	-4.944544	-0.502488	-1.763211
H	-5.079832	-0.687235	-0.017448
H	-5.684869	0.765663	-0.793642
H	0.294358	-1.982285	1.948997
H	3.410651	-1.409054	-1.820070
H	2.139959	-3.551811	1.669909
H	-0.628320	3.383930	-0.898177
H	-3.243666	4.086715	2.223157

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	1.732431
Cl2	C20	1.727290
O3	C8	1.399616
O3	C9	1.429559
O4	C10	1.418440
O4	C8	1.394410
N5	C11	1.436626
N5	N6	1.335333
N5	C19	1.333082
N6	C21	1.307570
N7	C21	1.346544
N7	C19	1.309747
C8	C12	1.528952
C8	C11	1.532898
C9	C13	1.519293
C9	H22	1.093766
C9	C10	1.524200
C10	H24	1.094890
C10	H23	1.089340
C11	H26	1.088677
C11	H25	1.087991
C12	C15	1.394204
C12	C16	1.391270
C13	H27	1.092454
C13	H28	1.094044
C13	C14	1.521412
C14	H30	1.091483
C14	H29	1.091323
C14	H31	1.089674
C15	C17	1.386629
C16	C18	1.384609
C16	H32	1.080733
C17	H33	1.080998
C17	C20	1.383727
C18	H34	1.080785
C18	C20	1.383055
C19	H35	1.078410
C21	H36	1.078691

Solvation input


CPCM Dielectric	-0.02722297Eh
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	-1777.71900626	Eh
Nuclear Repulsion	2028.98000651	Eh
Electronic Energy	-3806.69901278	Eh
One Electron Energy	-6471.45923485	Eh
Two Electron Energy	2664.76022207	Eh
Potential Energy	-3550.54005485	Eh
Kinetic Energy	1772.82104859	Eh
Virial Ratio	2.00276280
Dispersion correction	-0.020805483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.80540	32.89169	0.08629
y	5.77332	-7.42686	-1.65355
z	4.72707	-4.85770	-0.13063
μ [Debye]			4.22178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.71900626	Eh
Final Single Point Energy	-1777.73981174
CPCM Dielectric	-0.02722297	Eh
Nuclear Repulsion	2028.98000651	Eh
Dispersion correction	-0.020805483	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License