etaconazole_RS_CONF51_gas

Title:	etaconazole_RS_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209461
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_CONF51_gas
Cl	0.677082	-1.425125	2.625803
Cl	4.512484	-1.617500	-1.063381
O	-1.920652	-0.081287	-0.804649
O	-1.852749	-1.252785	1.105058
N	-0.675002	2.146423	0.506846
N	-1.398714	2.895613	-0.330742
N	0.740944	3.567428	-0.330329
C	-1.200586	-0.258551	0.379530
C	-2.936396	-1.069936	-0.902834
C	-2.503663	-2.073957	0.160371
C	-1.252715	1.034965	1.208927
C	0.239377	-0.640335	0.039863
C	-4.311226	-0.467014	-0.659329
C	-4.610898	0.723990	-1.557475
C	1.132839	-1.154475	0.978106
C	0.724633	-0.420614	-1.246013
C	2.444125	-1.460776	0.644530
C	2.029698	-0.711531	-1.601379
C	0.602001	2.559615	0.490120
C	2.883280	-1.238324	-0.648345
C	-0.511385	3.732832	-0.806993
H	-2.893419	-1.499843	-1.908866
H	-3.335226	-2.578578	0.652489
H	-1.823348	-2.831787	-0.246502
H	-0.724783	0.897535	2.152176
H	-2.291747	1.274205	1.431837
H	-4.401432	-0.175232	0.391769
H	-5.053757	-1.254358	-0.821957
H	-3.909551	1.538911	-1.382360
H	-4.551509	0.451078	-2.612615
H	-5.616666	1.101166	-1.374422
H	0.062272	-0.002748	-1.990140
H	3.112547	-1.867086	1.390122
H	2.377504	-0.524886	-2.607326
H	1.378156	2.102693	1.085530
H	-0.776835	4.497799	-1.519628

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	1.730859
Cl2	C20	1.723466
O3	C9	1.420846
O3	C8	1.397211
O4	C10	1.410832
O4	C8	1.392914
N5	C11	1.435970
N5	C19	1.342291
N5	N6	1.336637
N6	C21	1.309620
N7	C21	1.350146
N7	C19	1.306954
C8	C11	1.537466
C8	C12	1.527948
C9	C10	1.525031
C9	C13	1.520844
C9	H22	1.094882
C10	H24	1.096668
C10	H23	1.090101
C11	H25	1.089641
C11	H26	1.089271
C12	C15	1.393885
C12	C16	1.391843
C13	C14	1.521499
C13	H27	1.094569
C13	H28	1.094400
C14	H30	1.091480
C14	H31	1.089651
C14	H29	1.089334
C15	C17	1.387287
C16	C18	1.383514
C16	H32	1.080305
C17	C20	1.383426
C17	H33	1.080640
C18	C20	1.383614
C18	H34	1.080618
C19	H35	1.079679
C21	H36	1.078650

Total SCF energy

	Value	Units
Total Energy	-1777.69995792	Eh
Nuclear Repulsion	2053.08605822	Eh
Electronic Energy	-3830.78601613	Eh
One Electron Energy	-6519.60450628	Eh
Two Electron Energy	2688.81849015	Eh
Potential Energy	-3550.51532109	Eh
Kinetic Energy	1772.81536317	Eh
Virial Ratio	2.00275528
Dispersion correction	-0.021332038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.33236	32.42134	-0.91103
y	6.03561	-7.20566	-1.17005
z	-9.28859	9.26499	-0.02361
μ [Debye]			3.76970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.69995792	Eh
Final Single Point Energy	-1777.72128995
Nuclear Repulsion	2053.08605822	Eh
Dispersion correction	-0.021332038	Eh

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