zoxamide_CONF41_octanol

Title:	zoxamide_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396432
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_CONF41_octanol
Cl	-5.385617	2.155732	-1.418865
Cl	4.443473	-1.247057	2.447586
Cl	3.397545	1.182540	-2.279714
O	-2.587653	1.502066	-1.138566
O	-0.545338	-2.223729	1.141231
N	-1.222401	-0.395068	-0.023356
C	-2.662202	-0.583431	0.043348
C	-3.172041	-0.527016	1.501979
C	-3.090216	-1.891877	-0.630040
C	-3.266092	0.597977	-0.723779
C	-2.905575	0.789494	2.213039
C	-0.297595	-1.202600	0.514650
C	-4.761128	0.564945	-0.941334
C	1.125399	-0.771217	0.324483
C	1.559930	-0.050256	-0.779990
C	2.042604	-1.145184	1.295437
C	3.848780	-0.036978	0.085887
C	3.368354	-0.768341	1.174004
C	2.895703	0.294921	-0.879662
C	5.275246	0.379110	-0.073767
H	-4.241649	-0.744921	1.509512
H	-2.702971	-1.346681	2.046268
H	-2.650195	-2.744162	-0.117787
H	-4.171776	-2.018693	-0.591540
H	-2.777297	-1.921865	-1.674037
H	-0.921788	0.482953	-0.423676
H	-3.213670	0.719583	3.256392
H	-3.457989	1.623081	1.773724
H	-1.846272	1.050084	2.205541
H	-5.296463	0.234671	-0.053547
H	-4.986518	-0.143729	-1.740393
H	0.882152	0.224933	-1.577518
H	1.720036	-1.718913	2.153510
H	5.700674	-0.031202	-0.990576
H	5.358132	1.464964	-0.137341
H	5.897132	0.050164	0.752998

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	1.774437
Cl2	C18	1.734088
Cl3	C19	1.732010
O4	C10	1.204037
O5	C12	1.223391
N6	C12	1.340457
N6	H26	1.010715
N6	C7	1.453601
C7	C8	1.546196
C7	C9	1.532540
C7	C10	1.532609
C8	H22	1.090013
C8	H21	1.091605
C8	C11	1.519806
C9	H23	1.087387
C9	H25	1.090297
C9	H24	1.089650
C10	C13	1.511143
C11	H28	1.092257
C11	H29	1.090911
C11	H27	1.090136
C12	C14	1.499055
C13	H30	1.088040
C13	H31	1.091565
C14	C15	1.388691
C14	C16	1.387036
C15	C19	1.383247
C15	H32	1.082203
C16	C18	1.383607
C16	H33	1.081436
C17	C20	1.494464
C17	C19	1.396710
C17	C18	1.396316
C20	H35	1.090867
C20	H36	1.085582
C20	H34	1.090818

Solvation input


CPCM Dielectric	-0.02895654Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2129.08936469	Eh
Nuclear Repulsion	1924.07333484	Eh
Electronic Energy	-4053.16269953	Eh
One Electron Energy	-6750.04829223	Eh
Two Electron Energy	2696.88559270	Eh
Potential Energy	-4252.86299912	Eh
Kinetic Energy	2123.77363443	Eh
Virial Ratio	2.00250296
Dispersion correction	-0.019163351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.10591	18.05516	-1.05075
y	-7.33977	7.08580	-0.25398
z	7.69725	-7.88421	-0.18697
μ [Debye]			2.78850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2129.08936469	Eh
Final Single Point Energy	-2129.10852804
CPCM Dielectric	-0.02895654	Eh
Nuclear Repulsion	1924.07333484	Eh
Dispersion correction	-0.019163351	Eh

Report data

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