dimethomorph_E_CONF3_octanol

Title:	dimethomorph_E_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399218
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_CONF3_octanol
Cl	-2.835448	-4.299434	-0.827236
O	-4.605426	2.697016	-1.242351
O	-2.003097	1.951632	2.692151
O	4.638906	-1.661623	0.199186
O	5.809530	0.499098	-0.552962
N	-2.669169	1.695872	0.545482
C	-2.426933	1.683459	-0.884580
C	-4.082493	1.649162	0.876980
C	-3.231981	2.791227	-1.544956
C	-4.828345	2.752527	0.150158
C	-1.729628	1.781056	1.506482
C	0.300070	0.611211	0.569198
C	-0.295363	1.678446	1.121615
C	1.744687	0.620092	0.261703
C	-0.459844	-0.615603	0.238853
C	2.494191	-0.559337	0.380698
C	2.389334	1.777145	-0.148068
C	3.848489	-0.575642	0.107827
C	-0.351208	-1.192053	-1.026737
C	-1.301930	-1.215289	1.172820
C	4.494112	0.610310	-0.300439
C	3.753396	1.773852	-0.421853
C	-1.083185	-2.317925	-1.364711
C	-2.037614	-2.345136	0.851319
C	-1.923959	-2.884999	-0.418965
C	4.045596	-2.892774	0.556573
C	6.515176	1.658506	-0.948069
H	-2.716125	0.712557	-1.299330
H	-1.373282	1.841595	-1.100807
H	-4.221332	1.753508	1.950035
H	-4.478976	0.671822	0.580128
H	-2.831911	3.766389	-1.233360
H	-3.130451	2.718913	-2.628990
H	-5.901473	2.642012	0.313242
H	-4.525181	3.728743	0.552990
H	0.308105	2.520964	1.442328
H	1.998888	-1.464431	0.706439
H	1.832962	2.695653	-0.282997
H	0.302186	-0.750413	-1.768689
H	-1.376951	-0.813479	2.175244
H	4.219945	2.694038	-0.746729
H	-0.997610	-2.745308	-2.354678
H	-2.682707	-2.800683	1.590362
H	3.271288	-3.197203	-0.153276
H	3.615155	-2.866315	1.561433
H	4.841705	-3.634419	0.540545
H	6.138287	2.068292	-1.889217
H	7.549935	1.354987	-1.092057
H	6.483574	2.438614	-0.182580

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	1.731509
O2	C10	1.411331
O2	C9	1.409538
O3	C11	1.228695
O4	C26	1.412613
O4	C18	1.346276
O5	C21	1.344046
O5	C27	1.413603
N6	C11	1.346668
N6	C7	1.450486
N6	C8	1.452432
C7	H28	1.094669
C7	H29	1.087171
C7	C9	1.520312
C8	H31	1.095679
C8	C10	1.517228
C8	H30	1.087019
C9	H33	1.091177
C9	H32	1.099131
C10	H35	1.098717
C10	H34	1.091061
C11	C13	1.488545
C12	C15	1.480429
C12	C14	1.477007
C12	C13	1.341155
C13	H36	1.084835
C14	C17	1.386454
C14	C16	1.402487
C15	C19	1.394925
C15	C20	1.393207
C16	H37	1.081955
C16	C18	1.381610
C17	H38	1.082318
C17	C22	1.391271
C18	C21	1.410671
C19	H39	1.082803
C19	C23	1.384776
C20	C24	1.386055
C20	H40	1.082559
C21	C22	1.384641
C22	H41	1.081644
C23	C25	1.386690
C23	H42	1.081672
C24	H43	1.081597
C24	C25	1.384916
C26	H45	1.093491
C26	H46	1.088156
C26	H44	1.093671
C27	H47	1.093494
C27	H48	1.087926
C27	H49	1.093408

Solvation input


CPCM Dielectric	-0.03891289Eh
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	-1629.43573380	Eh
Nuclear Repulsion	2602.27195233	Eh
Electronic Energy	-4231.70768613	Eh
One Electron Energy	-7401.18993735	Eh
Two Electron Energy	3169.48225122	Eh
Potential Energy	-3253.13236808	Eh
Kinetic Energy	1623.69663428	Eh
Virial Ratio	2.00353459
Dispersion correction	-0.026384404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.78507	-8.79391	0.99117
y	18.44011	-18.04760	0.39251
z	-2.05205	0.42428	-1.62777
μ [Debye]			4.94580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1629.4357338	Eh
Final Single Point Energy	-1629.46211821
CPCM Dielectric	-0.03891289	Eh
Nuclear Repulsion	2602.27195233	Eh
Dispersion correction	-0.026384404	Eh

Report data

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