mandipropamid_CONF149_water

Title:	mandipropamid_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398768
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_CONF149_water
Cl	2.727338	-2.770974	0.335088
O	-3.610295	-0.709613	-0.375236
O	2.069765	1.201820	1.733288
O	-2.381862	1.197972	2.304960
O	3.206696	0.486727	-0.453716
N	-2.943929	1.781256	0.186206
C	-1.525936	3.586680	-0.709178
C	-2.617618	3.188171	0.278998
C	-0.284711	2.735190	-0.658098
C	-2.857262	-0.572116	0.800870
C	-2.720379	0.903554	1.161911
C	-1.455211	-1.133668	0.672481
C	0.311042	2.389569	0.560499
C	0.301898	2.285870	-1.827058
C	1.457326	1.615461	0.601963
C	2.065682	1.203419	-0.598966
C	1.476814	1.534958	-1.803691
C	-0.822171	-1.196872	-0.563501
C	-0.767248	-1.551302	1.806573
C	0.466068	-1.698589	-0.673798
C	0.528557	-2.035061	1.714045
C	1.130080	-2.115670	0.468018
C	-4.047253	-2.035186	-0.606580
C	3.819175	-0.004101	-1.629554
C	1.442266	1.481577	2.970149
C	-4.764172	-2.070195	-1.871603
C	5.049808	-0.681404	-1.251611
C	-5.357277	-2.111199	-2.914761
C	6.077473	-1.234587	-0.971115
H	-1.276837	4.633510	-0.512106
H	-1.930605	3.558965	-1.723380
H	-2.318179	3.405541	1.301344
H	-3.509355	3.785274	0.082401
H	-3.363689	-1.058727	1.644952
H	-3.190665	1.426245	-0.726080
H	-0.135466	2.732941	1.484444
H	-0.147360	2.523916	-2.783246
H	1.904566	1.211129	-2.742858
H	-1.328896	-0.867181	-1.461341
H	-1.244977	-1.510877	2.777375
H	0.942222	-1.759577	-1.643223
H	1.052818	-2.359487	2.602677
H	-3.206134	-2.736395	-0.650039
H	-4.704753	-2.371883	0.203755
H	3.158093	-0.699781	-2.158801
H	4.058672	0.810531	-2.322512
H	0.428911	1.074436	3.015149
H	2.046397	1.003449	3.737872
H	1.401816	2.554347	3.175073
H	-5.883326	-2.145423	-3.842848
H	6.989522	-1.727586	-0.714495

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	1.731568
O2	C10	1.403278
O2	C23	1.414778
O3	C25	1.414865
O3	C15	1.351324
O4	C11	1.227940
O5	C24	1.413732
O5	C16	1.355234
N6	C8	1.447238
N6	C11	1.331291
N6	H35	1.009543
C7	H30	1.093956
C7	C9	1.506082
C7	H31	1.092305
C7	C8	1.525474
C8	H32	1.087246
C8	H33	1.091044
C9	C14	1.382919
C9	C13	1.399769
C10	C11	1.525349
C10	C12	1.515774
C10	H34	1.098059
C12	C18	1.390103
C12	C19	1.390639
C13	H36	1.082104
C13	C15	1.383810
C14	H37	1.082956
C14	C17	1.394576
C15	C16	1.407873
C16	C17	1.381320
C17	H38	1.081606
C18	H39	1.082397
C18	C20	1.386883
C19	H40	1.082735
C19	C21	1.386252
C20	C22	1.385140
C20	H41	1.081770
C21	C22	1.385969
C21	H42	1.081558
C23	H43	1.095931
C23	C26	1.454470
C23	H44	1.096501
C24	H46	1.095981
C24	C27	1.454661
C24	H45	1.095948
C25	H48	1.087648
C25	H49	1.092916
C25	H47	1.093013
C26	C28	1.200680
C27	C29	1.200327
C28	H50	1.067354
C29	H51	1.068052

Solvation input


CPCM Dielectric	-0.05927951Eh
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	-1705.51897664	Eh
Nuclear Repulsion	3025.98790833	Eh
Electronic Energy	-4731.50688497	Eh
One Electron Energy	-8352.02664937	Eh
Two Electron Energy	3620.51976440	Eh
Potential Energy	-3404.94951283	Eh
Kinetic Energy	1699.43053619	Eh
Virial Ratio	2.00358264
Dispersion correction	-0.034697297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.14677	11.46443	-1.68234
y	14.39571	-14.23944	0.15627
z	-1.76680	-0.04988	-1.81668
μ [Debye]			6.30603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51897664	Eh
Final Single Point Energy	-1705.55367394
CPCM Dielectric	-0.05927951	Eh
Nuclear Repulsion	3025.98790833	Eh
Dispersion correction	-0.034697297	Eh

Report data

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