etaconazole_RR_CONF36_gas

Title:	etaconazole_RR_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209669
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_CONF36_gas
Cl	0.237927	0.998993	-2.382056
Cl	2.947061	4.401674	0.689412
O	-1.321272	-0.635154	-0.516645
O	-0.527411	-1.197175	1.480903
N	0.034986	-3.122268	-0.501805
N	0.243630	-4.083647	0.402965
N	-1.343267	-4.708844	-1.052949
C	-0.142977	-0.776523	0.212878
C	-2.384767	-0.334556	0.372579
C	-1.766744	-0.585503	1.759403
C	0.722904	-1.865660	-0.425224
C	0.637917	0.537126	0.286248
C	-2.900842	1.080495	0.176835
C	-4.115154	1.367150	1.049627
C	0.836928	1.380915	-0.805277
C	1.214632	0.915301	1.495460
C	1.543267	2.569064	-0.686442
C	1.926560	2.093029	1.638414
C	-0.922301	-3.509435	-1.359059
C	2.077896	2.921086	0.539922
C	-0.600039	-5.013659	0.032875
H	-3.190999	-1.047646	0.168932
H	-1.629594	0.355059	2.309342
H	-2.353782	-1.262533	2.379340
H	1.623001	-2.014838	0.168546
H	1.026306	-1.550319	-1.423624
H	-2.101009	1.794126	0.396033
H	-3.161120	1.218963	-0.874577
H	-4.488195	2.375920	0.878549
H	-4.932075	0.675826	0.836130
H	-3.886218	1.286234	2.113957
H	1.099186	0.268323	2.354239
H	1.673932	3.209634	-1.546919
H	2.356548	2.361796	2.592802
H	-1.266092	-2.897073	-2.177409
H	-0.678999	-5.951507	0.559967

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	1.729421
Cl2	C20	1.723350
O3	C9	1.418485
O3	C8	1.393043
O4	C10	1.409841
O4	C8	1.390189
N5	C11	1.434629
N5	C19	1.342081
N5	N6	1.336559
N6	C21	1.309071
N7	C21	1.350672
N7	C19	1.307478
C8	C11	1.530733
C8	C12	1.529984
C9	C10	1.538898
C9	C13	1.518887
C9	H22	1.095436
C10	H23	1.098135
C10	H24	1.089635
C11	H26	1.090090
C11	H25	1.088573
C12	C15	1.393920
C12	C16	1.392053
C13	C14	1.522659
C13	H27	1.094098
C13	H28	1.091964
C14	H31	1.091676
C14	H30	1.091270
C14	H29	1.089057
C15	C17	1.387348
C16	C18	1.383590
C16	H32	1.081392
C17	C20	1.383371
C17	H33	1.080659
C18	C20	1.383931
C18	H34	1.080732
C19	H35	1.078367
C21	H36	1.078712

Total SCF energy

	Value	Units
Total Energy	-1777.70086758	Eh
Nuclear Repulsion	2027.84069120	Eh
Electronic Energy	-3805.54155878	Eh
One Electron Energy	-6468.82436750	Eh
Two Electron Energy	2663.28280872	Eh
Potential Energy	-3550.51718129	Eh
Kinetic Energy	1772.81631371	Eh
Virial Ratio	2.00275525
Dispersion correction	-0.020478586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.05062	22.74837	-0.30225
y	-8.56628	9.94830	1.38203
z	10.48913	-9.96672	0.52241
μ [Debye]			3.83320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.70086758	Eh
Final Single Point Energy	-1777.72134616
Nuclear Repulsion	2027.8406912	Eh
Dispersion correction	-0.020478586	Eh

Report data

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