dimethomorph_Z_CONF1_octanol

Title:	dimethomorph_Z_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399204
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_octanol
Cl	-6.741405	0.488219	0.118143
O	3.716836	-1.510574	2.055087
O	1.250434	-2.820180	-1.931939
O	3.159005	1.740859	-1.685080
O	2.929491	3.349043	0.303280
N	1.769075	-2.414756	0.228464
C	1.420379	-2.136175	1.610121
C	3.167557	-2.772144	0.058469
C	2.371138	-1.108272	2.194783
C	4.044266	-1.711471	0.698146
C	0.921897	-2.427023	-0.814622
C	-0.888414	-0.718725	-0.367373
C	-0.484261	-1.973832	-0.612801
C	0.063064	0.400892	-0.206467
C	-2.331342	-0.418558	-0.236860
C	1.136921	0.554708	-1.092637
C	-0.063962	1.290708	0.849016
C	2.085687	1.540471	-0.898338
C	-3.202475	-1.322438	0.371740
C	-2.857601	0.777810	-0.725297
C	1.961029	2.424594	0.193480
C	0.879365	2.294561	1.049116
C	-4.556892	-1.054181	0.479657
C	-4.210154	1.060136	-0.627093
C	-5.051294	0.138802	-0.023047
C	3.339650	0.893815	-2.801963
C	2.860475	4.269539	1.373124
H	1.489410	-3.066869	2.184158
H	0.396724	-1.779525	1.689978
H	3.408275	-2.855437	-0.998561
H	3.355366	-3.747666	0.520065
H	2.208825	-0.134360	1.715279
H	2.171290	-0.993435	3.261521
H	5.088842	-2.024269	0.655129
H	3.950175	-0.771522	0.135457
H	-1.222036	-2.745542	-0.807907
H	1.208769	-0.099219	-1.951162
H	-0.887502	1.202157	1.546046
H	-2.820572	-2.244369	0.791516
H	-2.208919	1.501035	-1.202712
H	0.756883	2.963638	1.890204
H	-5.213608	-1.764976	0.963207
H	-4.599535	1.989603	-1.020244
H	2.525703	0.991151	-3.525916
H	3.431107	-0.157646	-2.514133
H	4.266905	1.205463	-3.278155
H	1.958617	4.885962	1.326622
H	3.729049	4.917683	1.277738
H	2.901727	3.771387	2.345590

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	1.731618
O2	C9	1.411476
O2	C10	1.410269
O3	C11	1.229189
O4	C26	1.413345
O4	C18	1.345782
O5	C21	1.343347
O5	C27	1.413026
N6	C7	1.451955
N6	C8	1.453402
N6	C11	1.343834
C7	C9	1.517352
C7	H28	1.095662
C7	H29	1.086943
C8	H30	1.087288
C8	H31	1.095439
C8	C10	1.517509
C9	H32	1.097622
C9	H33	1.091355
C10	H34	1.091253
C10	H35	1.099535
C11	C13	1.491105
C12	C15	1.479586
C12	C13	1.341219
C12	C14	1.478088
C13	H36	1.085318
C14	C17	1.386345
C14	C16	1.400759
C15	C19	1.395086
C15	C20	1.395283
C16	H37	1.081595
C16	C18	1.381896
C17	C22	1.391987
C17	H38	1.082548
C18	C21	1.410418
C19	H39	1.082598
C19	C23	1.384938
C20	H40	1.082482
C20	C24	1.385190
C21	C22	1.385286
C22	H41	1.081709
C23	C25	1.385768
C23	H42	1.081816
C24	C25	1.386090
C24	H43	1.081709
C26	H46	1.087973
C26	H44	1.093660
C26	H45	1.093975
C27	H49	1.093411
C27	H47	1.093384
C27	H48	1.087938

Solvation input


CPCM Dielectric	-0.03738902Eh
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	-1629.43578238	Eh
Nuclear Repulsion	2666.55134945	Eh
Electronic Energy	-4295.98713182	Eh
One Electron Energy	-7529.75698788	Eh
Two Electron Energy	3233.76985606	Eh
Potential Energy	-3253.13114202	Eh
Kinetic Energy	1623.69535965	Eh
Virial Ratio	2.00353541
Dispersion correction	-0.029161148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.71447	-33.41637	0.29810
y	0.48507	0.25304	0.73810
z	4.62057	-2.99796	1.62261
μ [Debye]			4.59392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.43578238	Eh
Final Single Point Energy	-1629.46494352
CPCM Dielectric	-0.03738902	Eh
Nuclear Repulsion	2666.55134945	Eh
Dispersion correction	-0.029161148	Eh

Report data

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