dimethomorph_E_CONF2_octanol

Title:	dimethomorph_E_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399220
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_E_CONF2_octanol
Cl	-3.494803	-4.017897	0.290493
O	-4.424974	1.284041	1.613172
O	-1.746357	2.518919	-2.279160
O	4.906719	1.813999	0.800519
O	5.878697	-0.450705	0.085966
N	-2.379490	2.087459	-0.155290
C	-2.099105	1.844408	1.248708
C	-3.761664	2.468489	-0.397887
C	-3.097047	0.851962	1.815724
C	-4.692175	1.452576	0.238744
C	-1.472684	2.124190	-1.148423
C	0.370429	0.479261	-0.572720
C	-0.067043	1.709848	-0.876797
C	1.812403	0.205370	-0.397799
C	-0.562100	-0.656567	-0.393254
C	2.666823	1.179280	0.140569
C	2.352539	-1.014117	-0.776148
C	4.020070	0.941564	0.285693
C	-0.472585	-1.462632	0.742092
C	-1.555113	-0.936122	-1.329353
C	4.557140	-0.303656	-0.106242
C	3.714390	-1.265263	-0.635948
C	-1.368783	-2.495610	0.959572
C	-2.457050	-1.970013	-1.128614
C	-2.361647	-2.736059	0.021556
C	4.440573	3.085210	1.203018
C	6.466106	-1.698538	-0.223130
H	-2.176701	2.791478	1.794881
H	-1.087582	1.472195	1.387988
H	-3.956173	2.515859	-1.466612
H	-3.945374	3.464746	0.019352
H	-2.941155	-0.135270	1.361281
H	-2.943129	0.754051	2.891548
H	-5.724434	1.793488	0.144060
H	-4.603602	0.493826	-0.291514
H	0.655142	2.493979	-1.080002
H	2.245491	2.119875	0.470304
H	1.724575	-1.784709	-1.203649
H	0.297034	-1.274748	1.480002
H	-1.625202	-0.355030	-2.240087
H	4.100343	-2.225626	-0.950225
H	-1.293342	-3.100743	1.853119
H	-3.221179	-2.173120	-1.866828
H	3.699376	3.017260	2.004299
H	4.012178	3.647917	0.368896
H	5.307026	3.626269	1.577676
H	7.519507	-1.615493	0.035696
H	6.386542	-1.937901	-1.287108
H	6.026637	-2.513722	0.358142

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	1.731900
O2	C10	1.410267
O2	C9	1.411067
O3	C11	1.228525
O4	C26	1.412542
O4	C18	1.346230
O5	C21	1.343533
O5	C27	1.413392
N6	C11	1.345347
N6	C8	1.454112
N6	C7	1.452205
C7	H28	1.096024
C7	H29	1.086794
C7	C9	1.517348
C8	H31	1.095612
C8	H30	1.087314
C8	C10	1.517639
C9	H32	1.097929
C9	H33	1.091180
C10	H34	1.091212
C10	H35	1.099191
C11	C13	1.490398
C12	C15	1.480515
C12	C14	1.478142
C12	C13	1.340966
C13	H36	1.085221
C14	C16	1.402988
C14	C17	1.386378
C15	C19	1.395265
C15	C20	1.393021
C16	C18	1.381610
C16	H37	1.082111
C17	C22	1.391894
C17	H38	1.082085
C18	C21	1.411605
C19	H39	1.082647
C19	C23	1.384743
C20	H40	1.082597
C20	C24	1.386621
C21	C22	1.384017
C22	H41	1.081678
C23	H42	1.081806
C23	C25	1.386892
C24	C25	1.385215
C24	H43	1.081714
C26	H45	1.093582
C26	H46	1.088051
C26	H44	1.093637
C27	H48	1.093469
C27	H47	1.087907
C27	H49	1.093405

Solvation input


CPCM Dielectric	-0.03922027Eh
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	-1629.43562371	Eh
Nuclear Repulsion	2623.76933663	Eh
Electronic Energy	-4253.20496034	Eh
One Electron Energy	-7444.09359830	Eh
Two Electron Energy	3190.88863796	Eh
Potential Energy	-3253.12059529	Eh
Kinetic Energy	1623.68497158	Eh
Virial Ratio	2.00354173
Dispersion correction	-0.027712895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.55997	-11.48836	1.07161
y	15.75717	-16.08126	-0.32409
z	4.58870	-3.10117	1.48753
μ [Debye]			4.73219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43562371	Eh
Final Single Point Energy	-1629.4633366
CPCM Dielectric	-0.03922027	Eh
Nuclear Repulsion	2623.76933663	Eh
Dispersion correction	-0.027712895	Eh

Report data

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