dimethomorph_E_CONF1_gas

Title:	dimethomorph_E_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399229
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_CONF1_gas
Cl	-3.041936	-4.008151	0.325047
O	-4.542945	1.232582	1.560906
O	-1.909798	2.626784	-2.290266
O	4.551627	-1.648285	-0.615548
O	5.851071	0.266074	0.504117
N	-2.549295	2.209191	-0.163162
C	-2.283097	2.034404	1.249642
C	-3.952187	2.435136	-0.455991
C	-3.190757	0.953711	1.816823
C	-4.785488	1.335247	0.181165
C	-1.623358	2.312262	-1.149998
C	0.342670	0.874235	-0.446421
C	-0.191558	2.046068	-0.817363
C	1.788904	0.749644	-0.172801
C	-0.481631	-0.343110	-0.280659
C	2.472515	-0.420721	-0.531278
C	2.498556	1.765986	0.441798
C	3.826508	-0.562833	-0.300205
C	-1.416894	-0.725790	-1.240064
C	-0.335268	-1.139055	0.855519
C	4.541568	0.488102	0.314419
C	3.863951	1.638115	0.679342
C	-2.205002	-1.851221	-1.060050
C	-1.121296	-2.261314	1.051707
C	-2.058475	-2.609433	0.090434
C	3.894136	-2.736331	-1.210709
C	6.614595	1.269854	1.118601
H	-2.471317	2.980206	1.773386
H	-1.241012	1.773637	1.415873
H	-4.097880	2.451785	-1.533793
H	-4.259140	3.411887	-0.063373
H	-2.905474	-0.019738	1.395254
H	-3.069909	0.898945	2.900189
H	-5.847896	1.550009	0.054075
H	-4.570333	0.381418	-0.323248
H	0.468825	2.878838	-1.032045
H	1.918055	-1.215518	-1.011617
H	1.990891	2.664599	0.766701
H	-1.524160	-0.148105	-2.149128
H	0.400307	-0.871825	1.603778
H	4.383375	2.451005	1.167856
H	-2.923235	-2.140181	-1.815004
H	-1.007110	-2.861443	1.943844
H	4.648011	-3.503915	-1.368818
H	3.453430	-2.475708	-2.178319
H	3.106969	-3.145671	-0.569082
H	7.633757	0.894188	1.171520
H	6.270776	1.488071	2.135016
H	6.615535	2.201050	0.542836

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	1.725877
O2	C10	1.404654
O2	C9	1.404163
O3	C11	1.217039
O4	C26	1.403693
O4	C18	1.342924
O5	C21	1.341671
O5	C27	1.402902
N6	C11	1.357140
N6	C8	1.450829
N6	C7	1.448250
C7	H28	1.097395
C7	H29	1.087002
C7	C9	1.520999
C8	H31	1.096545
C8	H30	1.087732
C8	C10	1.519906
C9	H32	1.098503
C9	H33	1.091460
C10	H34	1.091323
C10	H35	1.100234
C11	C13	1.493840
C12	C15	1.479486
C12	C14	1.477154
C12	C13	1.340220
C13	H36	1.084297
C14	C17	1.383578
C14	C16	1.401993
C15	C20	1.394938
C15	C19	1.393420
C16	C18	1.380901
C16	H37	1.081598
C17	C22	1.391791
C17	H38	1.082031
C18	C21	1.411927
C19	H39	1.082415
C19	C23	1.385682
C20	H40	1.082762
C20	C24	1.384122
C21	C22	1.383786
C22	H41	1.081313
C23	C25	1.385629
C23	H42	1.081347
C24	H43	1.081250
C24	C25	1.386916
C26	H44	1.087433
C26	H45	1.094722
C26	H46	1.094932
C27	H48	1.094956
C27	H47	1.087482
C27	H49	1.094821

Total SCF energy

	Value	Units
Total Energy	-1629.40530477	Eh
Nuclear Repulsion	2638.19985856	Eh
Electronic Energy	-4267.60516333	Eh
One Electron Energy	-7472.53890428	Eh
Two Electron Energy	3204.93374095	Eh
Potential Energy	-3253.17265622	Eh
Kinetic Energy	1623.76735145	Eh
Virial Ratio	2.00347214
Dispersion correction	-0.027997239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.61285	-9.59041	1.02243
y	14.41156	-14.48551	-0.07395
z	3.96513	-2.96690	0.99823
μ [Debye]			3.63690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.40530477	Eh
Final Single Point Energy	-1629.43330201
Nuclear Repulsion	2638.19985856	Eh
Dispersion correction	-0.027997239	Eh

Report data

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