dimethomorph_E_CONF3_gas

Title:	dimethomorph_E_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399227
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_CONF3_gas
Cl	-2.856354	-4.267854	-0.851741
O	-4.611198	2.648068	-1.236820
O	-1.994407	1.926719	2.710966
O	4.631343	-1.663185	0.185805
O	5.813336	0.499529	-0.553882
N	-2.662934	1.709618	0.560853
C	-2.425314	1.666106	-0.865731
C	-4.070215	1.658946	0.903962
C	-3.248162	2.747966	-1.550291
C	-4.825379	2.739348	0.149339
C	-1.719277	1.777276	1.534589
C	0.305395	0.618960	0.562353
C	-0.284152	1.677331	1.136852
C	1.746109	0.626140	0.243101
C	-0.459380	-0.602713	0.226876
C	2.494754	-0.552703	0.362591
C	2.390859	1.777448	-0.174447
C	3.848623	-0.576290	0.092141
C	-0.341871	-1.187254	-1.033838
C	-1.315019	-1.193240	1.154271
C	4.497986	0.609448	-0.314229
C	3.755559	1.770132	-0.445700
C	-1.080877	-2.306595	-1.375759
C	-2.055696	-2.317584	0.827727
C	-1.937960	-2.865059	-0.439288
C	4.035436	-2.878719	0.556709
C	6.521254	1.653648	-0.923213
H	-2.700096	0.680467	-1.258088
H	-1.371189	1.826340	-1.081220
H	-4.185058	1.790128	1.977489
H	-4.464733	0.671338	0.635863
H	-2.852228	3.733943	-1.261729
H	-3.156414	2.655112	-2.634047
H	-5.898712	2.637097	0.317059
H	-4.517328	3.725334	0.528056
H	0.328758	2.502141	1.482303
H	1.992138	-1.452337	0.690697
H	1.832459	2.693626	-0.314780
H	0.330862	-0.753869	-1.763252
H	-1.395983	-0.781196	2.151882
H	4.223461	2.687909	-0.774287
H	-0.992430	-2.742338	-2.361303
H	-2.712114	-2.769614	1.558328
H	3.258496	-3.191009	-0.148900
H	3.597995	-2.837136	1.559428
H	4.827030	-3.624279	0.554644
H	6.169617	2.070038	-1.872928
H	7.560253	1.354746	-1.040245
H	6.466734	2.434713	-0.158070

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	1.726673
O2	C10	1.405575
O2	C9	1.402181
O3	C11	1.217330
O4	C26	1.403637
O4	C18	1.342671
O5	C21	1.341515
O5	C27	1.403404
N6	C11	1.357655
N6	C7	1.446893
N6	C8	1.449390
C7	H28	1.095871
C7	H29	1.087791
C7	C9	1.521881
C8	H31	1.096764
C8	C10	1.518880
C8	H30	1.087593
C9	H33	1.091589
C9	H32	1.100992
C10	H35	1.100223
C10	H34	1.091159
C11	C13	1.492571
C12	C15	1.479835
C12	C14	1.475680
C12	C13	1.340807
C13	H36	1.084116
C14	C17	1.384037
C14	C16	1.401577
C15	C19	1.394595
C15	C20	1.393162
C16	H37	1.081489
C16	C18	1.380819
C17	H38	1.082075
C17	C22	1.391416
C18	C21	1.411660
C19	H39	1.082791
C19	C23	1.384184
C20	C24	1.385418
C20	H40	1.082388
C21	C22	1.384077
C22	H41	1.081303
C23	C25	1.386885
C23	H42	1.081199
C24	H43	1.081200
C24	C25	1.385250
C26	H45	1.094774
C26	H46	1.087421
C26	H44	1.095009
C27	H47	1.094983
C27	H48	1.087455
C27	H49	1.094751

Total SCF energy

	Value	Units
Total Energy	-1629.40524261	Eh
Nuclear Repulsion	2605.95280991	Eh
Electronic Energy	-4235.35805252	Eh
One Electron Energy	-7408.08284807	Eh
Two Electron Energy	3172.72479555	Eh
Potential Energy	-3253.17911651	Eh
Kinetic Energy	1623.77387390	Eh
Virial Ratio	2.00346807
Dispersion correction	-0.026448270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.86015	-8.87784	0.98232
y	18.33657	-18.14457	0.19199
z	-1.83479	0.81848	-1.01631
μ [Debye]			3.62569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.40524261	Eh
Final Single Point Energy	-1629.43169088
Nuclear Repulsion	2605.95280991	Eh
Dispersion correction	-0.026448270	Eh

Report data

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