dimethomorph_Z_CONF14_octanol

Title:	dimethomorph_Z_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399203
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
dimethomorph_Z_CONF14_octanol
Cl	-6.298743	0.173245	-1.298014
O	3.751509	-4.235871	-0.114127
O	1.560074	-0.927719	2.484636
O	0.665239	4.284526	0.100370
O	2.938029	3.715819	-0.938819
N	1.784091	-2.889392	1.380941
C	1.402219	-3.808727	0.325609
C	3.072635	-3.205598	1.970097
C	2.516342	-3.899083	-0.705307
C	4.123916	-3.304053	0.879226
C	1.130351	-1.748906	1.682339
C	-0.583211	-0.455578	0.392959
C	-0.204952	-1.562473	1.047785
C	0.365957	0.613397	0.019654
C	-1.993758	-0.289247	-0.019075
C	0.027010	1.955170	0.242082
C	1.587179	0.321003	-0.562150
C	0.902514	2.972168	-0.085049
C	-3.035532	-0.692754	0.816097
C	-2.315965	0.275396	-1.253658
C	2.154057	2.660853	-0.657977
C	2.478507	1.336925	-0.896216
C	-4.358906	-0.557413	0.430626
C	-3.634277	0.413407	-1.655377
C	-4.647496	-0.006066	-0.807535
C	-0.594105	4.670236	0.610325
C	4.230583	3.472300	-1.455127
H	0.490206	-3.476304	-0.166801
H	1.207402	-4.796036	0.756601
H	2.995718	-4.158726	2.503216
H	3.353132	-2.441974	2.691382
H	2.281068	-4.675156	-1.435499
H	2.592066	-2.942786	-1.243012
H	4.288602	-2.310770	0.437904
H	5.070553	-3.642130	1.303608
H	-0.923826	-2.361489	1.200845
H	-0.929578	2.185444	0.692849
H	1.857763	-0.704176	-0.781023
H	-2.816071	-1.099657	1.795025
H	-1.530701	0.601884	-1.923372
H	3.422651	1.072045	-1.352823
H	-5.152609	-0.868289	1.096554
H	-3.865137	0.844103	-2.620480
H	-0.594340	5.757888	0.640780
H	-0.761436	4.293655	1.623165
H	-1.415642	4.339111	-0.031173
H	4.198573	2.977009	-2.429554
H	4.838454	2.873200	-0.771476
H	4.701513	4.445582	-1.576996

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	C25	1.731860
O2	C10	1.411992
O2	C9	1.410162
O3	C11	1.225843
O4	C26	1.412365
O4	C18	1.346463
O5	C27	1.413001
O5	C21	1.344038
N6	C11	1.348675
N6	C8	1.451701
N6	C7	1.450768
C7	C9	1.520599
C7	H29	1.094754
C7	H28	1.088458
C8	C10	1.518185
C8	H31	1.087222
C8	H30	1.094799
C9	H33	1.099711
C9	H32	1.091249
C10	H34	1.099317
C10	H35	1.091108
C11	C13	1.490117
C12	C15	1.478878
C12	C13	1.340557
C12	C14	1.477492
C13	H36	1.085649
C14	C16	1.401683
C14	C17	1.383970
C15	C20	1.395290
C15	C19	1.394856
C16	H37	1.082256
C16	C18	1.381234
C17	C22	1.392179
C17	H38	1.082642
C18	C21	1.411213
C19	C23	1.385000
C19	H39	1.082605
C20	C24	1.385053
C20	H40	1.082474
C21	C22	1.383767
C22	H41	1.081693
C23	H42	1.081697
C23	C25	1.385753
C24	H43	1.081767
C24	C25	1.386148
C26	H44	1.088078
C26	H45	1.093461
C26	H46	1.093657
C27	H47	1.093547
C27	H49	1.088074
C27	H48	1.093529

Solvation input


CPCM Dielectric	-0.04363351Eh
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	-1629.43604394	Eh
Nuclear Repulsion	2577.04041027	Eh
Electronic Energy	-4206.47645421	Eh
One Electron Energy	-7351.59842603	Eh
Two Electron Energy	3145.12197182	Eh
Potential Energy	-3253.13194700	Eh
Kinetic Energy	1623.69590306	Eh
Virial Ratio	2.00353523
Dispersion correction	-0.025074012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.49770	-30.25779	0.23991
y	-3.88448	2.80611	-1.07837
z	2.05281	-3.09082	-1.03801
μ [Debye]			3.85307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43604394	Eh
Final Single Point Energy	-1629.46111795
CPCM Dielectric	-0.04363351	Eh
Nuclear Repulsion	2577.04041027	Eh
Dispersion correction	-0.025074012	Eh

Report data

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