mandipropamid_CONF117_octanol

Title:	mandipropamid_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398855
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H22ClNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
mandipropamid_CONF117_octanol
Cl	2.704241	-3.183562	-0.301174
O	-3.675590	-1.318389	-0.203820
O	1.987775	1.641807	2.147421
O	-2.360640	1.190747	1.874847
O	3.463890	0.323449	0.511999
N	-2.707948	1.251010	-0.369675
C	-1.194443	2.898662	-1.428502
C	-2.444322	2.655814	-0.584486
C	0.046838	2.204137	-0.933911
C	-2.757909	-0.892151	0.765558
C	-2.604167	0.636692	0.811429
C	-1.398753	-1.482658	0.472191
C	0.430076	2.282686	0.408726
C	0.845505	1.484959	-1.805025
C	1.569564	1.643896	0.866969
C	2.378097	0.927326	-0.034865
C	2.011152	0.859858	-1.364264
C	-1.072702	-1.995221	-0.777779
C	-0.430220	-1.479598	1.472654
C	0.191042	-2.515518	-1.019399
C	0.837594	-1.987495	1.242273
C	1.133359	-2.511645	-0.005993
C	-5.017334	-1.088568	0.177894
C	4.522228	-0.064705	-0.337262
C	1.181514	2.280476	3.116511
C	-5.897560	-1.511075	-0.900035
C	5.202890	1.080491	-0.936721
C	-6.656827	-1.841693	-1.768943
C	5.776247	2.019555	-1.418328
H	-1.035042	3.980729	-1.467618
H	-1.388415	2.585834	-2.457249
H	-2.360083	3.139577	0.386237
H	-3.301826	3.109722	-1.085123
H	-3.075293	-1.205955	1.768880
H	-2.907156	0.685881	-1.182539
H	-0.178647	2.851594	1.098851
H	0.572203	1.404014	-2.850025
H	2.608965	0.311601	-2.080447
H	-1.796080	-2.009135	-1.581574
H	-0.663300	-1.085051	2.453840
H	0.430182	-2.920106	-1.993707
H	1.577262	-1.980577	2.031387
H	-5.261926	-1.646867	1.089991
H	-5.204589	-0.029343	0.394973
H	5.220419	-0.615525	0.294720
H	4.197032	-0.756469	-1.119692
H	1.094973	3.355828	2.937224
H	0.179000	1.846922	3.164881
H	1.673737	2.128898	4.075158
H	-7.320309	-2.143437	-2.548626
H	6.274422	2.853027	-1.861475

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	C22	1.733861
O2	C10	1.401253
O2	C23	1.413789
O3	C15	1.347020
O3	C25	1.413184
O4	C11	1.223577
O5	C16	1.357451
O5	C24	1.411378
N6	C11	1.335352
N6	C8	1.445378
N6	H35	1.009853
C7	C9	1.505910
C7	H31	1.092615
C7	H30	1.094444
C7	C8	1.527591
C8	H33	1.091780
C8	H32	1.087854
C9	C14	1.383447
C9	C13	1.398469
C10	C11	1.537238
C10	C12	1.510651
C10	H34	1.098117
C12	C19	1.392477
C12	C18	1.389768
C13	C15	1.384367
C13	H36	1.081884
C14	H37	1.083176
C14	C17	1.394186
C15	C16	1.407303
C16	C17	1.380761
C17	H38	1.082074
C18	H39	1.081460
C18	C20	1.387854
C19	H40	1.082922
C19	C21	1.385059
C20	H41	1.081737
C20	C22	1.383824
C21	H42	1.081600
C21	C22	1.385777
C23	H43	1.097016
C23	C26	1.454387
C23	H44	1.097336
C24	H46	1.093840
C24	H45	1.090997
C24	C27	1.460865
C25	H49	1.088239
C25	H47	1.093625
C25	H48	1.093317
C26	C28	1.200332
C27	C29	1.201052
C28	H50	1.067316
C29	H51	1.067349

Solvation input


CPCM Dielectric	-0.04684287Eh
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	-1705.52651843	Eh
Nuclear Repulsion	2983.22334881	Eh
Electronic Energy	-4688.74986724	Eh
One Electron Energy	-8266.25991070	Eh
Two Electron Energy	3577.51004345	Eh
Potential Energy	-3404.94521663	Eh
Kinetic Energy	1699.41869820	Eh
Virial Ratio	2.00359406
Dispersion correction	-0.033101567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.54679	11.86097	-1.68583
y	17.71939	-17.17301	0.54639
z	-0.27121	-1.05897	-1.33018
μ [Debye]			5.63220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52651843	Eh
Final Single Point Energy	-1705.55962
CPCM Dielectric	-0.04684287	Eh
Nuclear Repulsion	2983.22334881	Eh
Dispersion correction	-0.033101567	Eh

Report data

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