mandipropamid_CONF52_water

Title:	mandipropamid_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398732
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_CONF52_water
Cl	2.208616	-3.220216	2.189935
O	-2.876981	-0.500239	-1.278478
O	2.101392	0.880090	1.543305
O	-2.489224	1.114245	1.838739
O	3.263373	0.222950	-0.642101
N	-2.700029	1.899622	-0.276109
C	-1.168981	3.746368	-0.828389
C	-2.363593	3.279846	0.000853
C	0.008972	2.809535	-0.800158
C	-2.742238	-0.506111	0.119689
C	-2.629617	0.930181	0.632578
C	-1.520971	-1.262258	0.592852
C	0.513806	2.315681	0.407797
C	0.610013	2.406391	-1.978572
C	1.586889	1.442298	0.428953
C	2.209532	1.070368	-0.777200
C	1.710961	1.550220	-1.972138
C	-0.364307	-1.306735	-0.177525
C	-1.519744	-1.857604	1.849134
C	0.778846	-1.930581	0.299699
C	-0.378117	-2.463879	2.349139
C	0.766627	-2.486581	1.568002
C	-3.284143	-1.728517	-1.843961
C	3.877579	-0.286769	-1.807155
C	1.370742	1.005052	2.749169
C	-4.665084	-2.065315	-1.504303
C	4.721100	0.704405	-2.470554
C	-5.800213	-2.339926	-1.221917
C	5.422586	1.509769	-3.020283
H	-0.883504	4.735491	-0.459658
H	-1.481161	3.887125	-1.865423
H	-2.159693	3.377963	1.064232
H	-3.219382	3.921762	-0.213748
H	-3.636317	-0.930397	0.598714
H	-2.777908	1.630491	-1.245945
H	0.047694	2.615763	1.337940
H	0.228423	2.759469	-2.928375
H	2.152139	1.269654	-2.919058
H	-0.337517	-0.854306	-1.160693
H	-2.418244	-1.849884	2.453220
H	1.669310	-1.974449	-0.311460
H	-0.385756	-2.912664	3.333100
H	-3.185167	-1.620230	-2.924904
H	-2.624658	-2.549622	-1.542535
H	4.492225	-1.125346	-1.477878
H	3.139948	-0.687451	-2.509955
H	0.334021	0.677756	2.633728
H	1.862976	0.363217	3.476396
H	1.376940	2.030608	3.126748
H	-6.809750	-2.577144	-0.969131
H	6.044612	2.223263	-3.513147

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	1.733307
O2	C10	1.404657
O2	C23	1.412168
O3	C25	1.415476
O3	C15	1.350027
O4	C11	1.228175
O5	C24	1.412237
O5	C16	1.359025
N6	H35	1.009494
N6	C11	1.330596
N6	C8	1.447382
C7	H31	1.092112
C7	H30	1.093537
C7	C8	1.527214
C7	C9	1.505333
C8	H33	1.091093
C8	H32	1.087188
C9	C13	1.399251
C9	C14	1.382908
C10	H34	1.099482
C10	C11	1.529272
C10	C12	1.512328
C12	C18	1.390443
C12	C19	1.390210
C13	H36	1.082809
C13	C15	1.383746
C14	H37	1.082775
C14	C17	1.394689
C15	C16	1.407417
C16	C17	1.380836
C17	H38	1.081671
C18	H39	1.082603
C18	C20	1.386984
C19	C21	1.385961
C19	H40	1.082720
C20	C22	1.384875
C20	H41	1.080910
C21	H42	1.081502
C21	C22	1.386048
C23	H43	1.090853
C23	H44	1.095441
C23	C26	1.461437
C24	C27	1.460839
C24	H45	1.090607
C24	H46	1.094794
C25	H49	1.092872
C25	H48	1.087707
C25	H47	1.093270
C26	C28	1.201529
C27	C29	1.201206
C28	H50	1.067398
C29	H51	1.067195

Solvation input


CPCM Dielectric	-0.05554987Eh
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	-1705.51925217	Eh
Nuclear Repulsion	2995.64311070	Eh
Electronic Energy	-4701.16236288	Eh
One Electron Energy	-8291.08263143	Eh
Two Electron Energy	3589.92026855	Eh
Potential Energy	-3404.94749440	Eh
Kinetic Energy	1699.42824223	Eh
Virial Ratio	2.00358415
Dispersion correction	-0.033595430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.90158	9.49799	-1.40359
y	15.67732	-15.44960	0.22772
z	-8.66636	6.27357	-2.39279
μ [Debye]			7.07487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51925217	Eh
Final Single Point Energy	-1705.5528476
CPCM Dielectric	-0.05554987	Eh
Nuclear Repulsion	2995.6431107	Eh
Dispersion correction	-0.033595430	Eh

Report data

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