dimethomorph_E_CONF5_gas

Title:	dimethomorph_E_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399226
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_CONF5_gas
Cl	-3.292280	-3.665017	2.371363
O	-4.443923	0.905791	-2.638682
O	-1.808895	3.234441	0.642562
O	4.720580	1.065723	-1.919147
O	5.867256	-0.384784	-0.136226
N	-2.524129	1.552082	-0.687538
C	-2.315030	0.431801	-1.578416
C	-3.923653	1.870882	-0.481544
C	-3.083969	0.657190	-2.872635
C	-4.621058	2.035333	-1.820677
C	-1.563511	2.242437	-0.019398
C	0.350129	0.605951	0.287703
C	-0.147188	1.785310	-0.115712
C	1.793435	0.313851	0.191337
C	-0.519094	-0.451921	0.846435
C	2.560747	0.839571	-0.858013
C	2.424723	-0.472506	1.139664
C	3.918178	0.603246	-0.945600
C	-1.470174	-0.165989	1.822991
C	-0.418729	-1.762983	0.381556
C	4.550255	-0.194657	0.032760
C	3.791411	-0.721457	1.062666
C	-2.324805	-1.148524	2.296349
C	-1.268740	-2.752821	0.841946
C	-2.224591	-2.436426	1.795310
C	4.155984	1.866600	-2.922635
C	6.547753	-1.188116	0.791940
H	-2.652405	-0.495253	-1.101182
H	-1.256849	0.321804	-1.806123
H	-4.002598	2.784150	0.103784
H	-4.394982	1.059749	0.087131
H	-2.623787	1.492471	-3.422713
H	-3.019325	-0.233433	-3.500313
H	-5.694587	2.161641	-1.672695
H	-4.239624	2.940258	-2.316954
H	0.539746	2.573195	-0.403510
H	2.062356	1.421306	-1.621957
H	1.861791	-0.888314	1.964324
H	-1.539270	0.834268	2.231121
H	0.326438	-2.010430	-0.363743
H	4.249680	-1.333503	1.827171
H	-3.056991	-0.914857	3.056775
H	-1.190987	-3.762265	0.462542
H	4.966009	2.134064	-3.597075
H	3.717751	2.786197	-2.521140
H	3.388054	1.335474	-3.495168
H	7.586787	-1.216892	0.472127
H	6.161183	-2.212283	0.814317
H	6.506108	-0.776231	1.805305

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	1.726625
O2	C10	1.405836
O2	C9	1.402145
O3	C11	1.217570
O4	C26	1.402555
O4	C18	1.343699
O5	C27	1.403535
O5	C21	1.341341
N6	C8	1.450081
N6	C11	1.358598
N6	C7	1.446518
C7	H29	1.087978
C7	C9	1.522193
C7	H28	1.095903
C8	H30	1.087612
C8	H31	1.097032
C8	C10	1.518781
C9	H33	1.091498
C9	H32	1.100930
C10	H34	1.091016
C10	H35	1.100305
C11	C13	1.491379
C12	C15	1.478791
C12	C14	1.475717
C12	C13	1.341997
C13	H36	1.084190
C14	C16	1.402243
C14	C17	1.384271
C15	C20	1.394657
C15	C19	1.392829
C16	H37	1.081859
C16	C18	1.380630
C17	C22	1.391309
C17	H38	1.081597
C18	C21	1.411864
C19	H39	1.082524
C19	C23	1.385582
C20	H40	1.082578
C20	C24	1.383567
C21	C22	1.383499
C22	H41	1.081239
C23	C25	1.385559
C23	H42	1.081177
C24	C25	1.386600
C24	H43	1.081189
C26	H44	1.087450
C26	H45	1.094945
C26	H46	1.095265
C27	H48	1.094922
C27	H47	1.087520
C27	H49	1.094665

Total SCF energy

	Value	Units
Total Energy	-1629.40479805	Eh
Nuclear Repulsion	2598.98820834	Eh
Electronic Energy	-4228.39300639	Eh
One Electron Energy	-7394.13114699	Eh
Two Electron Energy	3165.73814060	Eh
Potential Energy	-3253.17313453	Eh
Kinetic Energy	1623.76833648	Eh
Virial Ratio	2.00347122
Dispersion correction	-0.026296443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.70547	-10.66943	1.03604
y	12.48026	-13.18676	-0.70650
z	-15.19289	14.48511	-0.70778
μ [Debye]			3.66008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.40479805	Eh
Final Single Point Energy	-1629.43109449
Nuclear Repulsion	2598.98820834	Eh
Dispersion correction	-0.026296443	Eh

Report data

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