dimethomorph_Z_CONF1_gas

Title:	dimethomorph_Z_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399208
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_CONF1_gas
Cl	-6.747476	0.484539	0.048534
O	3.738829	-1.516666	2.038337
O	1.258506	-2.791217	-1.935871
O	3.157237	1.714723	-1.666649
O	2.930162	3.342104	0.316301
N	1.778556	-2.401862	0.228050
C	1.437458	-2.125120	1.608035
C	3.170714	-2.765012	0.045031
C	2.403935	-1.104205	2.188592
C	4.057823	-1.708870	0.684030
C	0.925840	-2.418143	-0.824778
C	-0.891426	-0.721714	-0.344980
C	-0.484688	-1.971909	-0.609266
C	0.060080	0.395853	-0.178161
C	-2.332774	-0.418131	-0.221582
C	1.133326	0.546156	-1.064897
C	-0.066287	1.290475	0.871227
C	2.086258	1.528523	-0.878783
C	-3.211643	-1.312311	0.387325
C	-2.852894	0.772777	-0.727667
C	1.963570	2.419210	0.209489
C	0.880773	2.292280	1.064652
C	-4.567198	-1.044113	0.472095
C	-4.205925	1.053081	-0.653465
C	-5.058913	0.139213	-0.054322
C	3.310668	0.877194	-2.785561
C	2.858389	4.264690	1.371104
H	1.499426	-3.055956	2.185410
H	0.417413	-1.756721	1.683904
H	3.383535	-2.856024	-1.017901
H	3.360670	-3.741302	0.506302
H	2.236852	-0.131074	1.708058
H	2.218745	-0.987000	3.257910
H	5.102830	-2.020385	0.638192
H	3.960131	-0.766293	0.124781
H	-1.223579	-2.732474	-0.837181
H	1.199304	-0.117105	-1.916295
H	-0.895927	1.208398	1.561494
H	-2.830014	-2.227300	0.822144
H	-2.191266	1.487300	-1.199570
H	0.758052	2.967103	1.900580
H	-5.235041	-1.745146	0.953152
H	-4.595872	1.974975	-1.061989
H	2.486790	0.985176	-3.497765
H	3.388437	-0.179317	-2.508392
H	4.234337	1.180205	-3.272630
H	1.955170	4.881304	1.320896
H	3.726352	4.912440	1.274350
H	2.894721	3.776734	2.350452

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	1.726579
O2	C9	1.405220
O2	C10	1.404581
O3	C11	1.218351
O4	C26	1.406044
O4	C18	1.342535
O5	C21	1.340687
O5	C27	1.403184
N6	C7	1.448203
N6	C8	1.450337
N6	C11	1.354930
C7	C9	1.520984
C7	H28	1.097113
C7	H29	1.087182
C8	H30	1.087842
C8	H31	1.096356
C8	C10	1.520105
C9	H32	1.098095
C9	H33	1.091546
C10	H34	1.091413
C10	H35	1.100343
C11	C13	1.495045
C12	C15	1.478132
C12	C13	1.340996
C12	C14	1.477210
C13	H36	1.084603
C14	C17	1.384750
C14	C16	1.400267
C15	C19	1.393821
C15	C20	1.394600
C16	H37	1.081271
C16	C18	1.381218
C17	C22	1.392102
C17	H38	1.082362
C18	C21	1.411634
C19	H39	1.082549
C19	C23	1.384430
C20	H40	1.082122
C20	C24	1.383752
C21	C22	1.385592
C22	H41	1.081306
C23	C25	1.385337
C23	H42	1.081146
C24	C25	1.386260
C24	H43	1.081129
C26	H46	1.087298
C26	H44	1.094381
C26	H45	1.095028
C27	H49	1.094780
C27	H47	1.094778
C27	H48	1.087337

Total SCF energy

	Value	Units
Total Energy	-1629.40660760	Eh
Nuclear Repulsion	2669.86630170	Eh
Electronic Energy	-4299.27290930	Eh
One Electron Energy	-7535.92005683	Eh
Two Electron Energy	3236.64714753	Eh
Potential Energy	-3253.17620592	Eh
Kinetic Energy	1623.76959832	Eh
Virial Ratio	2.00347156
Dispersion correction	-0.029244903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.65741	-33.28900	0.36841
y	0.51623	0.20712	0.72335
z	4.75220	-3.80498	0.94722
μ [Debye]			3.17082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.4066076	Eh
Final Single Point Energy	-1629.4358525
Nuclear Repulsion	2669.8663017	Eh
Dispersion correction	-0.029244903	Eh

Report data

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