mandipropamid_CONF227_octanol

Title:	mandipropamid_CONF227_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398828
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_CONF227_octanol
Cl	1.931245	-3.072520	2.579465
O	-2.921623	-0.758114	-1.413116
O	2.571919	0.546932	1.442400
O	-2.796890	1.440001	1.340561
O	3.411318	0.166411	-0.947902
N	-2.497032	1.760817	-0.877032
C	-1.000238	3.598967	-0.056731
C	-2.261076	3.188687	-0.825047
C	0.187923	2.721186	-0.338381
C	-2.835030	-0.499147	-0.035512
C	-2.713298	1.007375	0.198357
C	-1.647220	-1.179268	0.606754
C	0.821904	2.053485	0.711226
C	0.662144	2.530253	-1.625324
C	1.908609	1.222976	0.486035
C	2.369575	1.027943	-0.827330
C	1.742973	1.686494	-1.871000
C	-0.446324	-1.306207	-0.083729
C	-1.728531	-1.645060	1.912455
C	0.653905	-1.898719	0.514296
C	-0.632679	-2.229932	2.528887
C	0.551009	-2.351859	1.819530
C	-3.302187	-2.072381	-1.753063
C	3.902486	-0.134779	-2.234480
C	2.137006	0.678611	2.779606
C	-4.700667	-2.350709	-1.431533
C	4.668508	0.962787	-2.819842
C	-5.851145	-2.578511	-1.171667
C	5.295860	1.860893	-3.311842
H	-1.203110	3.602029	1.013949
H	-0.782205	4.636135	-0.326550
H	-3.125581	3.697522	-0.393139
H	-2.190903	3.519517	-1.859560
H	-3.753011	-0.812062	0.481014
H	-2.418915	1.303747	-1.771036
H	0.443234	2.191646	1.716095
H	0.196021	3.035702	-2.462670
H	2.078143	1.562850	-2.892149
H	-0.353009	-0.943762	-1.099823
H	-2.658607	-1.559316	2.460794
H	1.582884	-1.994958	-0.030829
H	-0.707146	-2.588622	3.546649
H	-3.147753	-2.171134	-2.828992
H	-2.662439	-2.819747	-1.269965
H	4.552956	-1.001343	-2.107281
H	3.098375	-0.438064	-2.913948
H	2.218602	1.709776	3.135286
H	1.106154	0.339463	2.915096
H	2.792408	0.053138	3.381524
H	-6.873825	-2.781972	-0.943343
H	5.846924	2.664265	-3.747340

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	1.732601
O2	C10	1.404406
O2	C23	1.409855
O3	C25	1.412306
O3	C15	1.345975
O4	C11	1.224248
O5	C24	1.409697
O5	C16	1.357204
N6	H35	1.007104
N6	C8	1.448168
N6	C11	1.330754
C7	H31	1.093644
C7	H30	1.089735
C7	C8	1.532433
C7	C9	1.503846
C8	H33	1.088389
C8	H32	1.092166
C9	C13	1.396220
C9	C14	1.384761
C10	H34	1.098819
C10	C11	1.529419
C10	C12	1.511940
C12	C18	1.391054
C12	C19	1.388679
C13	C15	1.386140
C13	H36	1.082701
C14	H37	1.083466
C14	C17	1.393010
C15	C16	1.405509
C16	C17	1.384040
C17	H38	1.081837
C18	H39	1.082830
C18	C20	1.385355
C19	H40	1.083083
C19	C21	1.386707
C20	H41	1.081400
C20	C22	1.385482
C21	H42	1.081685
C21	C22	1.385341
C23	H43	1.091433
C23	H44	1.096001
C23	C26	1.461709
C24	C27	1.460852
C24	H45	1.090974
C24	H46	1.095561
C25	H49	1.087692
C25	H48	1.093634
C25	H47	1.093832
C26	C28	1.201259
C27	C29	1.200928
C28	H50	1.067428
C29	H51	1.067116

Solvation input


CPCM Dielectric	-0.04606389Eh
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	-1705.52734905	Eh
Nuclear Repulsion	2973.45531855	Eh
Electronic Energy	-4678.98266761	Eh
One Electron Energy	-8246.39526312	Eh
Two Electron Energy	3567.41259552	Eh
Potential Energy	-3404.97010151	Eh
Kinetic Energy	1699.44275245	Eh
Virial Ratio	2.00358035
Dispersion correction	-0.032828690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.43386	7.63310	-0.80076
y	14.62338	-14.72388	-0.10050
z	-8.98551	6.91744	-2.06807
μ [Debye]			5.64270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52734905	Eh
Final Single Point Energy	-1705.56017774
CPCM Dielectric	-0.04606389	Eh
Nuclear Repulsion	2973.45531855	Eh
Dispersion correction	-0.032828690	Eh

Report data

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