mandipropamid_CONF186_water

Title:	mandipropamid_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398761
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_CONF186_water
Cl	2.833861	-3.175578	0.499741
O	-3.423514	-0.990944	0.241044
O	1.785305	-0.443330	-2.271907
O	-1.919100	1.575884	2.179848
O	3.253154	0.162327	-0.256429
N	-2.736340	1.606102	0.064093
C	-1.421635	3.178696	-1.298118
C	-2.487112	3.002987	-0.218732
C	-0.160935	2.416719	-0.995274
C	-2.533813	-0.525777	1.219545
C	-2.374122	1.001444	1.194725
C	-1.179742	-1.172213	1.005782
C	0.212120	1.340230	-1.802313
C	0.630308	2.731792	0.096236
C	1.356695	0.605656	-1.537284
C	2.154584	0.941344	-0.430204
C	1.780300	1.998948	0.380097
C	-0.902294	-1.927295	-0.128500
C	-0.186934	-1.031838	1.973222
C	0.330348	-2.545989	-0.287474
C	1.051298	-1.634224	1.820377
C	1.299212	-2.393341	0.687836
C	-4.787513	-0.886181	0.606663
C	4.061131	0.372855	0.881203
C	0.973319	-0.875626	-3.346593
C	-5.591466	-1.166691	-0.573155
C	4.884688	1.574312	0.760145
C	-6.269937	-1.394086	-1.537467
C	5.570011	2.554422	0.649419
H	-1.217053	4.247789	-1.393917
H	-1.824565	2.850867	-2.258823
H	-2.182100	3.492242	0.703403
H	-3.414464	3.479612	-0.539671
H	-2.887523	-0.785706	2.226110
H	-3.036886	1.024659	-0.705299
H	-0.413209	1.087584	-2.649247
H	0.365580	3.558491	0.744020
H	2.370880	2.280154	1.241581
H	-1.641867	-2.063464	-0.904466
H	-0.375682	-0.462418	2.873186
H	0.522020	-3.142143	-1.169404
H	1.807206	-1.517038	2.585090
H	-5.031029	-1.598838	1.402654
H	-5.035486	0.111959	0.984692
H	3.465071	0.413702	1.798850
H	4.704522	-0.504243	0.957517
H	-0.032079	-1.151018	-3.017701
H	0.892727	-0.115466	-4.127981
H	1.456722	-1.755744	-3.764286
H	-6.855125	-1.602427	-2.405475
H	6.171303	3.430623	0.549095

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	1.732750
O2	C23	1.416032
O2	C10	1.401932
O3	C25	1.414620
O3	C15	1.350463
O4	C11	1.227800
O5	C16	1.357911
O5	C24	1.411154
N6	C8	1.446856
N6	C11	1.332345
N6	H35	1.010133
C7	C9	1.503891
C7	C8	1.526823
C7	H30	1.092699
C7	H31	1.092144
C8	H32	1.087537
C8	H33	1.090942
C9	C13	1.396177
C9	C14	1.384460
C10	C12	1.515613
C10	H34	1.098111
C10	C11	1.535748
C12	C19	1.393310
C12	C18	1.390583
C13	C15	1.385601
C13	H36	1.082665
C14	C17	1.392882
C14	H37	1.083114
C15	C16	1.405325
C16	C17	1.383908
C17	H38	1.081673
C18	H39	1.080571
C18	C20	1.388330
C19	H40	1.081573
C19	C21	1.385442
C20	C22	1.383195
C20	H41	1.081637
C21	H42	1.081626
C21	C22	1.385774
C23	H43	1.095802
C23	C26	1.454990
C23	H44	1.095755
C24	H45	1.095003
C24	C27	1.461643
C24	H46	1.090448
C25	H49	1.087545
C25	H47	1.093085
C25	H48	1.093117
C26	C28	1.200803
C27	C29	1.201059
C28	H50	1.067375
C29	H51	1.067401

Solvation input


CPCM Dielectric	-0.06148101Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.51868835	Eh
Nuclear Repulsion	3018.05203274	Eh
Electronic Energy	-4723.57072108	Eh
One Electron Energy	-8336.24975352	Eh
Two Electron Energy	3612.67903244	Eh
Potential Energy	-3404.93644142	Eh
Kinetic Energy	1699.41775307	Eh
Virial Ratio	2.00359002
Dispersion correction	-0.034223736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.34745	13.01431	-2.33314
y	14.84777	-14.44615	0.40163
z	-7.08926	5.90969	-1.17957
μ [Debye]			6.72315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51868835	Eh
Final Single Point Energy	-1705.55291208
CPCM Dielectric	-0.06148101	Eh
Nuclear Repulsion	3018.05203274	Eh
Dispersion correction	-0.034223736	Eh

Report data

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