dimethomorph_E_CONF10_octanol

Title:	dimethomorph_E_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399224
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_CONF10_octanol
Cl	-2.517626	-4.538837	-1.456009
O	-4.514710	2.277178	2.462364
O	-2.347810	1.569394	-1.635739
O	4.352507	-1.573173	1.031243
O	5.795045	0.424140	0.301765
N	-2.683647	2.597861	0.349713
C	-2.286595	2.884716	1.716171
C	-4.106697	2.785491	0.131534
C	-3.137089	2.072993	2.679785
C	-4.888255	1.961046	1.137975
C	-1.913172	1.963277	-0.558742
C	0.219597	0.680198	-0.364976
C	-0.469323	1.822087	-0.223678
C	1.686614	0.648646	-0.210199
C	-0.459596	-0.607124	-0.639532
C	2.308601	-0.478911	0.345748
C	2.478907	1.714870	-0.607908
C	3.679187	-0.530744	0.509389
C	-0.032290	-1.431295	-1.678988
C	-1.522013	-1.033206	0.153181
C	4.472991	0.565454	0.111396
C	3.859820	1.675636	-0.445063
C	-0.665482	-2.634816	-1.942123
C	-2.163156	-2.236720	-0.092972
C	-1.728720	-3.028452	-1.143423
C	3.622634	-2.729506	1.386491
C	6.647435	1.477559	-0.099251
H	-2.414553	3.953957	1.910464
H	-1.237996	2.642792	1.877807
H	-4.375190	2.494911	-0.881034
H	-4.346200	3.846958	0.249803
H	-2.882732	1.007720	2.580804
H	-2.920564	2.373497	3.706477
H	-5.955549	2.167798	1.043429
H	-4.733525	0.891688	0.935017
H	0.050845	2.722670	0.085107
H	1.696976	-1.312910	0.663071
H	2.033608	2.583739	-1.074853
H	0.798435	-1.128838	-2.304237
H	-1.852244	-0.426178	0.987206
H	4.446035	2.522040	-0.776579
H	-0.329879	-3.256674	-2.761072
H	-2.985099	-2.552484	0.535395
H	3.089449	-3.157004	0.532504
H	2.907043	-2.534032	2.189973
H	4.350675	-3.456583	1.740411
H	6.580781	1.672911	-1.173030
H	7.661276	1.158401	0.132891
H	6.439698	2.402946	0.444968

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	1.732439
O2	C9	1.409540
O2	C10	1.411907
O3	C11	1.226367
O4	C26	1.412806
O4	C18	1.346235
O5	C21	1.343144
O5	C27	1.413179
N6	C11	1.349674
N6	C7	1.451600
N6	C8	1.451853
C7	H28	1.094257
C7	H29	1.088216
C7	C9	1.520127
C8	H31	1.094560
C8	H30	1.087115
C8	C10	1.517717
C9	H33	1.091459
C9	H32	1.099682
C10	H35	1.099391
C10	H34	1.091239
C11	C13	1.488927
C12	C15	1.481176
C12	C14	1.475497
C12	C13	1.341077
C13	H36	1.084884
C14	C17	1.386627
C14	C16	1.402615
C15	C19	1.393670
C15	C20	1.392361
C16	C18	1.381293
C16	H37	1.081819
C17	C22	1.391035
C17	H38	1.082249
C18	C21	1.410735
C19	H39	1.082830
C19	C23	1.385148
C20	H40	1.083113
C20	C24	1.385677
C21	C22	1.384965
C22	H41	1.081643
C23	C25	1.386848
C23	H42	1.081672
C24	C25	1.385288
C24	H43	1.081731
C26	H44	1.093771
C26	H46	1.088092
C26	H45	1.093556
C27	H49	1.093467
C27	H48	1.087945
C27	H47	1.093438

Solvation input


CPCM Dielectric	-0.04308767Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1629.43597258	Eh
Nuclear Repulsion	2577.73967324	Eh
Electronic Energy	-4207.17564582	Eh
One Electron Energy	-7352.88666077	Eh
Two Electron Energy	3145.71101494	Eh
Potential Energy	-3253.13609816	Eh
Kinetic Energy	1623.70012558	Eh
Virial Ratio	2.00353258
Dispersion correction	-0.025212537	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.10785	-7.86510	1.24275
y	19.86387	-18.68690	1.17697
z	11.94762	-10.39935	1.54827
μ [Debye]			5.86645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43597258	Eh
Final Single Point Energy	-1629.46118512
CPCM Dielectric	-0.04308767	Eh
Nuclear Repulsion	2577.73967324	Eh
Dispersion correction	-0.025212537	Eh

Report data

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