zoxamide_CONF71_water

Title:	zoxamide_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396407
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16Cl3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
zoxamide_CONF71_water
Cl	-5.095759	1.583080	-2.062194
Cl	3.444764	1.467303	2.529645
Cl	4.327343	-1.525194	-1.896368
O	-2.725728	1.625391	-0.397675
O	-0.840408	-0.477526	-1.544932
N	-1.253506	-0.430008	0.668196
C	-2.691375	-0.582257	0.535306
C	-3.348049	-0.278003	1.900517
C	-3.052365	-1.992796	0.064820
C	-3.214274	0.524915	-0.393834
C	-3.069719	-1.299929	2.993312
C	-0.435336	-0.393023	-0.389133
C	-4.423690	0.171754	-1.222101
C	1.024258	-0.257210	-0.101804
C	1.917214	-0.840662	-0.988985
C	1.511146	0.450318	0.989390
C	3.813986	-0.039175	0.321130
C	2.878189	0.551572	1.173510
C	3.278372	-0.738979	-0.761621
C	5.278716	0.097806	0.581619
H	-3.020212	0.710993	2.229330
H	-4.428030	-0.213235	1.747422
H	-4.127116	-2.167263	0.118532
H	-2.727894	-2.185684	-0.955732
H	-2.572205	-2.729070	0.706981
H	-0.863474	-0.411091	1.598652
H	-2.004750	-1.428762	3.192104
H	-3.488214	-2.277809	2.759261
H	-3.528998	-0.964932	3.923096
H	-5.202867	-0.263247	-0.595746
H	-4.146822	-0.574746	-1.967701
H	1.554388	-1.387853	-1.848051
H	0.844959	0.946035	1.682749
H	5.880156	-0.440038	-0.144165
H	5.580780	1.145358	0.551078
H	5.533821	-0.282871	1.571012

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	C13	1.774619
Cl2	C18	1.731668
Cl3	C19	1.733818
O4	C10	1.204051
O5	C12	1.227638
N6	C12	1.337428
N6	H26	1.009074
N6	C7	1.452001
C7	C9	1.530128
C7	C10	1.537060
C7	C8	1.545184
C8	H21	1.092570
C8	H22	1.092699
C8	C11	1.521841
C9	H25	1.088588
C9	H24	1.088124
C9	H23	1.090144
C10	C13	1.507792
C11	H27	1.090997
C11	H29	1.089797
C11	H28	1.089113
C12	C14	1.493793
C13	H31	1.090797
C13	H30	1.090258
C14	C16	1.388654
C14	C15	1.387399
C15	C19	1.383758
C15	H32	1.081229
C16	C18	1.383098
C16	H33	1.081798
C17	C20	1.494005
C17	C18	1.396871
C17	C19	1.396051
C20	H36	1.090363
C20	H35	1.090661
C20	H34	1.085251

Solvation input


CPCM Dielectric	-0.04710513Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-2129.08041227	Eh
Nuclear Repulsion	1929.67505055	Eh
Electronic Energy	-4058.75546282	Eh
One Electron Energy	-6761.88796279	Eh
Two Electron Energy	2703.13249997	Eh
Potential Energy	-4252.85344904	Eh
Kinetic Energy	2123.77303677	Eh
Virial Ratio	2.00249903
Dispersion correction	-0.018810926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.23735	18.74438	-0.49296
y	-13.72452	11.50723	-2.21730
z	15.60082	-12.71292	2.88790
μ [Debye]			9.33896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08041227	Eh
Final Single Point Energy	-2129.09922319
CPCM Dielectric	-0.04710513	Eh
Nuclear Repulsion	1929.67505055	Eh
Dispersion correction	-0.018810926	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License