mandipropamid_CONF168_water

Title:	mandipropamid_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398764
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_CONF168_water
Cl	2.663085	-3.412835	1.234841
O	-3.224152	-0.388338	0.209423
O	0.853927	-0.206193	-2.726621
O	-1.241292	1.601276	2.346491
O	2.807998	-0.078139	-1.062110
N	-2.619314	2.117823	0.623606
C	-1.361790	3.737167	-0.755293
C	-2.223592	3.503086	0.486826
C	-0.205336	2.780425	-0.840384
C	-2.426615	-0.203606	1.348946
C	-2.033567	1.271310	1.470017
C	-1.173256	-1.050648	1.319175
C	-0.223343	1.748579	-1.780493
C	0.862755	2.857565	0.036485
C	0.801800	0.818847	-1.847821
C	1.870905	0.899389	-0.940033
C	1.892855	1.921511	-0.007337
C	-0.529528	-1.392250	2.503795
C	-0.627800	-1.466711	0.111175
C	0.654172	-2.113199	2.487746
C	0.547381	-2.202981	0.078400
C	1.183255	-2.508899	1.269036
C	-3.973256	-1.588561	0.232090
C	3.843177	-0.148793	-0.103558
C	-0.241487	-0.385974	-3.605002
C	-4.586169	-1.769172	-1.074666
C	4.863264	0.876883	-0.308071
C	-5.085757	-1.929515	-2.154587
C	5.707252	1.714588	-0.478167
H	-1.011214	4.771465	-0.725144
H	-1.983527	3.642671	-1.648029
H	-1.687226	3.801184	1.384586
H	-3.117934	4.124387	0.431270
H	-2.994615	-0.435826	2.262458
H	-3.198868	1.729409	-0.105272
H	-1.062676	1.683037	-2.461058
H	0.904842	3.647558	0.776289
H	2.703580	2.013657	0.702763
H	-0.953409	-1.101298	3.456473
H	-1.119075	-1.231057	-0.823286
H	1.149333	-2.368014	3.414934
H	0.958376	-2.528714	-0.866850
H	-3.339053	-2.454642	0.452035
H	-4.745750	-1.548886	1.008974
H	3.452213	-0.095148	0.917954
H	4.293552	-1.134568	-0.222550
H	-0.024696	-1.277755	-4.188383
H	-1.179434	-0.540404	-3.065160
H	-0.361014	0.459227	-4.287232
H	-5.538071	-2.066361	-3.111613
H	6.457818	2.454005	-0.647866

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	1.734407
O2	C10	1.403105
O2	C23	1.414993
O3	C25	1.415559
O3	C15	1.351190
O4	C11	1.226696
O5	C16	1.359635
O5	C24	1.412590
N6	C8	1.447155
N6	C11	1.332702
N6	H35	1.008966
C7	C8	1.529822
C7	H30	1.092513
C7	H31	1.092000
C7	C9	1.503324
C8	H32	1.087439
C8	H33	1.090389
C9	C13	1.396007
C9	C14	1.384077
C10	C11	1.531183
C10	H34	1.100479
C10	C12	1.513035
C12	C18	1.390828
C12	C19	1.389206
C13	C15	1.385588
C13	H36	1.082564
C14	C17	1.392560
C14	H37	1.083130
C15	C16	1.404832
C16	C17	1.383885
C17	H38	1.081669
C18	C20	1.386063
C18	H39	1.082554
C19	H40	1.081712
C19	C21	1.387162
C20	C22	1.386276
C20	H41	1.081570
C21	C22	1.384029
C21	H42	1.080979
C23	H44	1.096298
C23	H43	1.095758
C23	C26	1.454611
C24	H46	1.090298
C24	H45	1.095088
C24	C27	1.460963
C25	H47	1.087476
C25	H49	1.092744
C25	H48	1.093171
C26	C28	1.200636
C27	C29	1.201249
C28	H50	1.067339
C29	H51	1.067185

Solvation input


CPCM Dielectric	-0.05968904Eh
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	-1705.51854502	Eh
Nuclear Repulsion	3014.42077665	Eh
Electronic Energy	-4719.93932166	Eh
One Electron Energy	-8329.04681924	Eh
Two Electron Energy	3609.10749758	Eh
Potential Energy	-3404.95218388	Eh
Kinetic Energy	1699.43363886	Eh
Virial Ratio	2.00358055
Dispersion correction	-0.033478100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.36140	12.70025	-2.66115
y	15.45284	-15.20437	0.24847
z	-8.31546	7.42209	-0.89337
μ [Debye]			7.16300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51854502	Eh
Final Single Point Energy	-1705.55202312
CPCM Dielectric	-0.05968904	Eh
Nuclear Repulsion	3014.42077665	Eh
Dispersion correction	-0.033478100	Eh

Report data

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