zoxamide_CONF62_water

Title:	zoxamide_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396410
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_CONF62_water
Cl	-4.102150	0.774643	-2.755267
Cl	4.151696	-2.830732	0.250646
Cl	3.411787	2.533079	0.142880
O	-4.605968	-0.635497	-0.254611
O	-1.034506	-1.843893	-0.113422
N	-1.318611	0.180986	0.837469
C	-2.753141	0.079792	1.052195
C	-3.237025	1.433091	1.625727
C	-3.089898	-1.014644	2.066368
C	-3.507382	-0.139123	-0.260063
C	-3.075577	2.664459	0.745183
C	-0.563650	-0.795054	0.313411
C	-2.869177	0.351830	-1.543363
C	0.908556	-0.541278	0.273534
C	1.446673	0.737250	0.231187
C	1.760234	-1.638359	0.261875
C	3.713831	-0.167333	0.212886
C	3.126379	-1.435595	0.241423
C	2.821200	0.904774	0.200616
C	5.199324	-0.011123	0.192708
H	-4.287885	1.314821	1.892853
H	-2.696928	1.582400	2.565031
H	-2.514114	-0.848491	2.976377
H	-4.144107	-0.983654	2.334632
H	-2.864273	-2.012395	1.696603
H	-0.862316	0.986275	1.238430
H	-3.360495	3.549424	1.313479
H	-3.717064	2.635838	-0.136485
H	-2.047810	2.817125	0.411816
H	-2.254808	-0.448077	-1.959417
H	-2.229063	1.216317	-1.390855
H	0.815790	1.615513	0.197052
H	1.361715	-2.643215	0.283974
H	5.651954	-0.500097	1.055743
H	5.625291	-0.470973	-0.699799
H	5.504676	1.030330	0.205684

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	1.779805
Cl2	C18	1.731406
Cl3	C19	1.733062
O4	C10	1.205532
O5	C12	1.226358
N6	H26	1.008695
N6	C12	1.340618
N6	C7	1.454037
C7	C9	1.529622
C7	C10	1.529322
C7	C8	1.547417
C8	H22	1.093750
C8	H21	1.090711
C8	C11	1.522396
C9	H25	1.087722
C9	H24	1.088247
C9	H23	1.089610
C10	C13	1.514992
C11	H27	1.089634
C11	H28	1.090717
C11	H29	1.091213
C12	C14	1.494451
C13	H30	1.091055
C13	H31	1.086436
C14	C16	1.388913
C14	C15	1.387803
C15	H32	1.081908
C15	C19	1.385036
C16	C18	1.381262
C16	H33	1.081222
C17	C20	1.493820
C17	C19	1.395118
C17	C18	1.398000
C20	H35	1.090632
C20	H36	1.085372
C20	H34	1.090321

Solvation input


CPCM Dielectric	-0.04255220Eh
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	-2129.07858629	Eh
Nuclear Repulsion	1950.62552158	Eh
Electronic Energy	-4079.70410787	Eh
One Electron Energy	-6802.44846523	Eh
Two Electron Energy	2722.74435736	Eh
Potential Energy	-4252.84836445	Eh
Kinetic Energy	2123.76977816	Eh
Virial Ratio	2.00249971
Dispersion correction	-0.019947858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.02759	18.08943	2.06184
y	7.82033	-5.40924	2.41109
z	14.36030	-12.50113	1.85916
μ [Debye]			9.34643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.07858629	Eh
Final Single Point Energy	-2129.09853415
CPCM Dielectric	-0.0425522	Eh
Nuclear Repulsion	1950.62552158	Eh
Dispersion correction	-0.019947858	Eh

Report data

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