dimethomorph_E_CONF10_water

Title:	dimethomorph_E_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399215
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_CONF10_water
Cl	-2.526088	-4.548585	-1.435309
O	-4.480005	2.213755	2.444671
O	-2.370515	1.548106	-1.610911
O	4.347603	-1.576529	1.031139
O	5.786797	0.431712	0.310728
N	-2.664195	2.668048	0.332855
C	-2.273215	2.916023	1.711930
C	-4.096117	2.824155	0.134774
C	-3.092217	2.044627	2.648767
C	-4.846100	1.933827	1.107470
C	-1.917332	1.970593	-0.547598
C	0.209209	0.673746	-0.363909
C	-0.475069	1.818833	-0.221681
C	1.676211	0.642975	-0.209289
C	-0.470333	-0.614039	-0.634053
C	2.299771	-0.484809	0.343705
C	2.465856	1.713910	-0.601175
C	3.670201	-0.531043	0.509910
C	-0.041506	-1.442150	-1.669751
C	-1.534598	-1.035673	0.158740
C	4.460638	0.568229	0.117537
C	3.846283	1.678887	-0.436380
C	-0.675056	-2.646511	-1.929224
C	-2.174343	-2.241014	-0.081986
C	-1.738049	-3.036833	-1.128635
C	3.612364	-2.732703	1.386537
C	6.632099	1.492500	-0.096057
H	-2.435414	3.972156	1.941218
H	-1.216878	2.706273	1.864184
H	-4.369055	2.578015	-0.887671
H	-4.360287	3.871384	0.304657
H	-2.808137	0.992377	2.510485
H	-2.877832	2.316099	3.683325
H	-5.919595	2.106079	1.020343
H	-4.650777	0.879736	0.865594
H	0.050245	2.715096	0.090062
H	1.690965	-1.322221	0.657077
H	2.018730	2.583615	-1.064254
H	0.790226	-1.142699	-2.294775
H	-1.866822	-0.425326	0.989302
H	4.430756	2.528014	-0.763181
H	-0.339203	-3.271562	-2.745273
H	-2.996014	-2.554357	0.547609
H	3.080268	-3.156398	0.530935
H	2.895551	-2.531410	2.186485
H	4.337124	-3.460930	1.742889
H	6.557108	1.683791	-1.169241
H	7.648413	1.181322	0.133267
H	6.416769	2.416013	0.446851

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	1.732180
O2	C9	1.412875
O2	C10	1.414387
O3	C11	1.230652
O4	C26	1.415494
O4	C18	1.350405
O5	C21	1.347092
O5	C27	1.416079
N6	C11	1.348868
N6	C7	1.454718
N6	C8	1.453962
C7	H28	1.092840
C7	H29	1.087669
C7	C9	1.519131
C8	H31	1.093314
C8	H30	1.086496
C8	C10	1.517002
C9	H33	1.090857
C9	H32	1.098660
C10	H35	1.098983
C10	H34	1.090712
C11	C13	1.486397
C12	C15	1.480927
C12	C14	1.475449
C12	C13	1.341525
C13	H36	1.084632
C14	C17	1.387089
C14	C16	1.402329
C15	C19	1.393675
C15	C20	1.392464
C16	C18	1.381246
C16	H37	1.081714
C17	C22	1.390670
C17	H38	1.082012
C18	C21	1.409662
C19	H39	1.082638
C19	C23	1.385351
C20	H40	1.082926
C20	C24	1.385666
C21	C22	1.384853
C22	H41	1.081399
C23	C25	1.386812
C23	H42	1.081398
C24	C25	1.385336
C24	H43	1.081535
C26	H44	1.093023
C26	H46	1.087464
C26	H45	1.092820
C27	H49	1.092700
C27	H48	1.087343
C27	H47	1.092676

Solvation input


CPCM Dielectric	-0.05388066Eh
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	-1629.42878010	Eh
Nuclear Repulsion	2580.17722239	Eh
Electronic Energy	-4209.60600249	Eh
One Electron Energy	-7357.89538332	Eh
Two Electron Energy	3148.28938084	Eh
Potential Energy	-3253.11954550	Eh
Kinetic Energy	1623.69076541	Eh
Virial Ratio	2.00353393
Dispersion correction	-0.025312959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.20909	-7.93665	1.27244
y	19.96759	-18.66553	1.30207
z	11.81298	-10.17262	1.64036
μ [Debye]			6.22882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.4287801	Eh
Final Single Point Energy	-1629.45409305
CPCM Dielectric	-0.05388066	Eh
Nuclear Repulsion	2580.17722239	Eh
Dispersion correction	-0.025312959	Eh

Report data

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