dimethomorph_Z_CONF9_gas

Title:	dimethomorph_Z_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399205
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_CONF9_gas
Cl	-6.284827	0.342555	-1.615803
O	4.070490	-3.218457	-0.254695
O	0.760740	-2.272290	3.122941
O	1.437755	2.883782	-2.055924
O	2.897974	3.613549	-0.072665
N	1.901562	-2.143620	1.174724
C	1.998593	-1.955107	-0.256043
C	3.186651	-2.335280	1.816841
C	2.813889	-3.087965	-0.863522
C	3.946615	-3.453036	1.125678
C	0.773691	-2.054930	1.925099
C	-0.802813	-0.552977	0.632674
C	-0.510685	-1.707201	1.248926
C	0.170965	0.548723	0.498725
C	-2.151238	-0.334941	0.065542
C	0.313776	1.199521	-0.735547
C	0.953980	0.959192	1.562226
C	1.233008	2.215076	-0.908837
C	-2.838574	-1.360370	-0.581120
C	-2.770406	0.910543	0.167584
C	2.038367	2.615748	0.180141
C	1.883998	1.982910	1.400968
C	-4.108626	-1.162647	-1.096119
C	-4.040718	1.122302	-0.338705
C	-4.704579	0.081625	-0.969897
C	0.651385	2.547564	-3.168834
C	3.715705	4.071319	0.972162
H	2.468980	-0.989969	-0.476500
H	1.007813	-1.946997	-0.705470
H	3.033171	-2.570502	2.867575
H	3.759584	-1.401603	1.757251
H	2.241811	-4.024851	-0.780609
H	2.986222	-2.893597	-1.923747
H	4.956715	-3.528727	1.531528
H	3.435394	-4.408716	1.315083
H	-1.303517	-2.425158	1.428332
H	-0.310647	0.883166	-1.560874
H	0.834051	0.505263	2.536745
H	-2.366898	-2.327232	-0.702561
H	-2.255421	1.724409	0.661069
H	2.474009	2.284406	2.255414
H	-4.626471	-1.966455	-1.600746
H	-4.513442	2.089791	-0.242107
H	-0.416975	2.697615	-2.982621
H	0.805889	1.511543	-3.488019
H	0.959737	3.207731	-3.976043
H	3.133403	4.467906	1.809931
H	4.321908	4.874557	0.560224
H	4.382116	3.289025	1.349101

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	1.726981
O2	C10	1.405632
O2	C9	1.402407
O3	C11	1.217472
O4	C18	1.343465
O4	C26	1.403563
O5	C21	1.341060
O5	C27	1.403532
N6	C8	1.449311
N6	C7	1.446391
N6	C11	1.357579
C7	C9	1.522204
C7	H29	1.087978
C7	H28	1.096064
C8	H31	1.097067
C8	C10	1.518101
C8	H30	1.087625
C9	H33	1.091584
C9	H32	1.100865
C10	H34	1.091213
C10	H35	1.100248
C11	C13	1.492564
C12	C15	1.478996
C12	C13	1.340648
C12	C14	1.476458
C13	H36	1.084542
C14	C17	1.382979
C14	C16	1.402626
C15	C19	1.393595
C15	C20	1.394637
C16	H37	1.082196
C16	C18	1.380713
C17	H38	1.081722
C17	C22	1.392457
C18	C21	1.412450
C19	C23	1.384684
C19	H39	1.082612
C20	C24	1.383786
C20	H40	1.082181
C21	C22	1.383739
C22	H41	1.081245
C23	C25	1.385390
C23	H42	1.081166
C24	H43	1.081126
C24	C25	1.386407
C26	H46	1.087423
C26	H45	1.095030
C26	H44	1.094798
C27	H48	1.087367
C27	H47	1.094630
C27	H49	1.094610

Total SCF energy

	Value	Units
Total Energy	-1629.40571226	Eh
Nuclear Repulsion	2618.31748821	Eh
Electronic Energy	-4247.72320046	Eh
One Electron Energy	-7432.77764668	Eh
Two Electron Energy	3185.05444621	Eh
Potential Energy	-3253.17418723	Eh
Kinetic Energy	1623.76847497	Eh
Virial Ratio	2.00347170
Dispersion correction	-0.026457241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.20551	-31.55360	0.65191
y	-1.35998	1.93362	0.57365
z	1.70213	-2.62479	-0.92266
μ [Debye]			3.22053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.40571226	Eh
Final Single Point Energy	-1629.4321695
Nuclear Repulsion	2618.31748821	Eh
Dispersion correction	-0.026457241	Eh

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