mandipropamid_CONF93_water

Title:	mandipropamid_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398722
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_CONF93_water
Cl	2.752600	-2.862204	-1.348075
O	-3.535035	-0.662378	-0.558363
O	2.363540	0.757252	-1.945712
O	-1.787248	0.931456	2.034535
O	3.389310	0.610359	0.402587
N	-2.711296	1.752759	0.132138
C	-1.279700	3.710884	-0.397623
C	-2.467504	3.156687	0.387996
C	-0.006926	2.945674	-0.160788
C	-2.557554	-0.657235	0.450129
C	-2.325155	0.769613	0.943292
C	-1.230033	-1.221281	-0.016716
C	0.575512	2.213581	-1.196778
C	0.593068	2.917990	1.086745
C	1.721649	1.461295	-0.989877
C	2.289470	1.403307	0.293795
C	1.726884	2.144862	1.318668
C	-0.901131	-1.265730	-1.367310
C	-0.305712	-1.680847	0.915796
C	0.317244	-1.781352	-1.784113
C	0.923382	-2.180138	0.514187
C	1.223720	-2.226878	-0.837222
C	-4.114104	-1.926281	-0.809877
C	4.032523	0.512386	1.656518
C	1.912194	0.879075	-3.280449
C	-5.012176	-2.344998	0.264575
C	3.256392	-0.256810	2.625993
C	-5.758714	-2.677906	1.145188
C	2.625008	-0.908519	3.413330
H	-1.159500	4.758237	-0.108746
H	-1.519538	3.707362	-1.463071
H	-2.316486	3.295887	1.456446
H	-3.365049	3.715356	0.121745
H	-2.897327	-1.225611	1.325988
H	-3.123030	1.508321	-0.755792
H	0.117894	2.248166	-2.177361
H	0.175104	3.489702	1.906141
H	2.152141	2.140908	2.313144
H	-1.594745	-0.910478	-2.117923
H	-0.541214	-1.663540	1.972445
H	0.553632	-1.824939	-2.838566
H	1.631592	-2.534808	1.249990
H	-4.677231	-1.831747	-1.739391
H	-3.354485	-2.698162	-0.974211
H	4.980256	0.007833	1.465108
H	4.272657	1.499518	2.064795
H	1.993765	1.907879	-3.641413
H	2.557040	0.242907	-3.882464
H	0.879859	0.544164	-3.404335
H	-6.422953	-2.968531	1.928329
H	2.054945	-1.474179	4.116738

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	1.732652
O2	C10	1.404476
O2	C23	1.412810
O3	C15	1.349563
O3	C25	1.414241
O4	C11	1.227334
O5	C16	1.360239
O5	C24	1.412680
N6	C11	1.331785
N6	C8	1.447726
N6	H35	1.008808
C7	H30	1.093090
C7	C9	1.503859
C7	H31	1.092115
C7	C8	1.528139
C8	H32	1.088011
C8	H33	1.090224
C9	C13	1.395876
C9	C14	1.384593
C10	C11	1.527454
C10	H34	1.098010
C10	C12	1.516049
C12	C18	1.390775
C12	C19	1.391096
C13	H36	1.082660
C13	C15	1.386496
C14	C17	1.391781
C14	H37	1.083032
C15	C16	1.404848
C16	C17	1.384475
C17	H38	1.081592
C18	H39	1.082000
C18	C20	1.387094
C19	H40	1.082713
C19	C21	1.386093
C20	C22	1.384484
C20	H41	1.081504
C21	H42	1.081091
C21	C22	1.385169
C23	C26	1.461610
C23	H43	1.090892
C23	H44	1.095366
C24	C27	1.460796
C24	H45	1.090600
C24	H46	1.094890
C25	H49	1.092350
C25	H47	1.093337
C25	H48	1.087639
C26	C28	1.201510
C27	C29	1.201362
C28	H50	1.067233
C29	H51	1.067579

Solvation input


CPCM Dielectric	-0.06454831Eh
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	-1705.51931605	Eh
Nuclear Repulsion	3036.82987455	Eh
Electronic Energy	-4742.34919060	Eh
One Electron Energy	-8375.06068387	Eh
Two Electron Energy	3632.71149327	Eh
Potential Energy	-3404.94943547	Eh
Kinetic Energy	1699.43011942	Eh
Virial Ratio	2.00358308
Dispersion correction	-0.034401858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.69462	10.93562	-1.75899
y	15.20482	-14.53444	0.67038
z	-1.17323	-0.53566	-1.70889
μ [Debye]			6.46226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51931605	Eh
Final Single Point Energy	-1705.5537179
CPCM Dielectric	-0.06454831	Eh
Nuclear Repulsion	3036.82987455	Eh
Dispersion correction	-0.034401858	Eh

Report data

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