etaconazole_RR_CONF97_gas

Title:	etaconazole_RR_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209632
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_CONF97_gas
Cl	0.457675	0.976692	-2.265602
Cl	2.943403	4.399416	0.971862
O	-1.304644	-0.556020	-0.487405
O	-0.614989	-1.175773	1.553695
N	-0.009722	-3.073420	-0.439671
N	-0.566822	-3.402969	-1.608966
N	-1.086804	-4.918953	-0.039925
C	-0.172311	-0.739190	0.301622
C	-2.478940	-0.684714	0.295761
C	-1.935988	-0.707960	1.720757
C	0.717612	-1.846563	-0.278401
C	0.616041	0.562482	0.431182
C	-3.462153	0.436826	-0.001073
C	-2.862872	1.836227	0.018300
C	0.925302	1.382458	-0.653078
C	1.078730	0.960168	1.681692
C	1.638907	2.560955	-0.492440
C	1.792862	2.131049	1.867157
C	-0.338250	-3.986496	0.488055
C	2.064731	2.930126	0.770962
C	-1.199464	-4.512992	-1.323665
H	-2.950882	-1.647206	0.062838
H	-1.949206	0.284897	2.186924
H	-2.472412	-1.400863	2.368681
H	1.567135	-2.007612	0.387377
H	1.103348	-1.556726	-1.253135
H	-3.917958	0.254980	-0.976514
H	-4.277333	0.359924	0.725582
H	-2.368161	2.072550	0.961350
H	-2.131779	1.963052	-0.777857
H	-3.643089	2.582258	-0.129359
H	0.870197	0.337803	2.540539
H	1.858630	3.181435	-1.349481
H	2.133325	2.415657	2.852577
H	-0.006340	-3.933931	1.512616
H	-1.755641	-5.058113	-2.069959

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	1.727297
Cl2	C20	1.723728
O3	C9	1.417350
O3	C8	1.392226
O4	C10	1.411310
O4	C8	1.397947
N5	C11	1.435340
N5	C19	1.342503
N5	N6	1.336493
N6	C21	1.309116
N7	C21	1.351105
N7	C19	1.307124
C8	C11	1.534492
C8	C12	1.527297
C9	C10	1.525107
C9	C13	1.520747
C9	H22	1.096984
C10	H23	1.096928
C10	H24	1.089803
C11	H25	1.091277
C11	H26	1.087614
C12	C15	1.394139
C12	C16	1.391406
C13	C14	1.522444
C13	H28	1.094742
C13	H27	1.091930
C14	H29	1.090840
C14	H31	1.089543
C14	H30	1.088323
C15	C17	1.387044
C16	C18	1.383960
C16	H32	1.080945
C17	C20	1.383401
C17	H33	1.080645
C18	C20	1.383503
C18	H34	1.080726
C19	H35	1.078264
C21	H36	1.078631

Total SCF energy

	Value	Units
Total Energy	-1777.70006640	Eh
Nuclear Repulsion	2045.67031454	Eh
Electronic Energy	-3823.37038094	Eh
One Electron Energy	-6504.70795564	Eh
Two Electron Energy	2681.33757471	Eh
Potential Energy	-3550.51514689	Eh
Kinetic Energy	1772.81508049	Eh
Virial Ratio	2.00275550
Dispersion correction	-0.021500190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.60965	21.44812	-0.16152
y	-9.49659	10.39146	0.89487
z	8.10326	-7.03242	1.07083
μ [Debye]			3.57081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.7000664	Eh
Final Single Point Energy	-1777.72156659
Nuclear Repulsion	2045.67031454	Eh
Dispersion correction	-0.021500190	Eh

Report data

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