zoxamide_CONF100_water

Title:	zoxamide_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/274160
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16Cl3NO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

36
zoxamide_CONF100_water
Cl	-3.599803	-1.701489	-2.422318
Cl	3.850514	1.493299	-2.013376
Cl	3.483052	-1.555495	2.445267
O	-4.347304	0.597944	-0.732123
O	-1.228823	0.511644	-1.125408
N	-1.438697	-0.000152	1.052314
C	-2.871519	0.251463	1.127030
C	-3.156987	1.702712	1.540432
C	-3.451831	-0.682542	2.199226
C	-3.548039	-0.127288	-0.195349
C	-2.525243	2.810235	0.711593
C	-0.711763	0.224681	-0.048739
C	-3.338945	-1.553249	-0.671521
C	0.771181	0.110474	0.076738
C	1.395297	-0.594466	1.096396
C	1.547418	0.740444	-0.887662
C	3.596268	0.001631	0.222397
C	2.923961	0.681172	-0.796943
C	2.778575	-0.642104	1.151898
C	5.088793	-0.016814	0.274681
H	-4.239504	1.839073	1.583486
H	-2.806341	1.802243	2.571451
H	-4.529602	-0.546342	2.281608
H	-3.250712	-1.733203	1.992431
H	-3.010891	-0.442676	3.167906
H	-0.976420	-0.128673	1.940835
H	-2.850901	2.806746	-0.326966
H	-1.435922	2.766186	0.729398
H	-2.805046	3.775672	1.134703
H	-4.081020	-2.180345	-0.173203
H	-2.358695	-1.952904	-0.427829
H	0.826469	-1.129444	1.844672
H	1.081624	1.284688	-1.697270
H	5.500451	-0.538408	-0.590509
H	5.488384	0.997281	0.259930
H	5.465535	-0.507082	1.166694

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	1.776320
Cl2	C18	1.731404
Cl3	C19	1.733025
O4	C10	1.205368
O5	C12	1.228379
N6	C7	1.456665
N6	C12	1.338395
N6	H26	1.009796
C7	C9	1.535816
C7	C8	1.535746
C7	C10	1.532912
C8	C11	1.520750
C8	H22	1.093553
C8	H21	1.091921
C9	H25	1.091011
C9	H24	1.089542
C9	H23	1.089462
C10	C13	1.517836
C11	H29	1.090587
C11	H28	1.090357
C11	H27	1.088426
C12	C14	1.492619
C13	H30	1.091900
C13	H31	1.086278
C14	C16	1.389055
C14	C15	1.387863
C15	C19	1.385210
C15	H32	1.081519
C16	C18	1.380802
C16	H33	1.081032
C17	C20	1.493554
C17	C18	1.397436
C17	C19	1.395345
C20	H34	1.090906
C20	H35	1.090082
C20	H36	1.085350

Solvation input


CPCM Dielectric	-0.04944288Eh
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	-2129.07829040	Eh
Nuclear Repulsion	1968.29339922	Eh
Electronic Energy	-4097.37168962	Eh
One Electron Energy	-6838.93556662	Eh
Two Electron Energy	2741.56387700	Eh
Potential Energy	-4252.84935926	Eh
Kinetic Energy	2123.77106887	Eh
Virial Ratio	2.00249896
Dispersion correction	-0.019805773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.92096	19.20749	1.28653
y	8.23990	-9.30995	-1.07005
z	17.16137	-13.24616	3.91521
μ [Debye]			10.82252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.0782904	Eh
CPCM Dielectric	-0.04944288	Eh
Nuclear Repulsion	1968.29339922	Eh
Dispersion correction	-0.019805773	Eh

Report data

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