mandipropamid_CONF172_water

Title:	mandipropamid_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398763
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_CONF172_water
Cl	2.605981	-3.366310	0.641691
O	-3.421798	-0.478202	0.298397
O	1.335476	-0.234322	-2.551689
O	-1.442553	1.678308	2.271653
O	2.999601	-0.009849	-0.612138
N	-2.658388	2.023970	0.388947
C	-1.337352	3.605616	-0.978288
C	-2.301957	3.413048	0.192406
C	-0.134108	2.708532	-0.885299
C	-2.489527	-0.225828	1.315975
C	-2.148260	1.264134	1.356587
C	-1.212611	-1.022764	1.139542
C	0.030370	1.665613	-1.798921
C	0.796278	2.852659	0.130073
C	1.098339	0.788149	-1.702409
C	2.015855	0.926777	-0.647258
C	1.860409	1.963478	0.256261
C	-0.384130	-1.264787	2.231168
C	-0.842255	-1.512206	-0.107611
C	0.799877	-1.970114	2.083954
C	0.325996	-2.243743	-0.265754
C	1.141219	-2.458161	0.832035
C	-4.134841	-1.686622	0.478181
C	3.929740	0.027226	0.449576
C	0.369086	-0.512297	-3.547038
C	-4.972873	-1.909599	-0.689852
C	4.889776	1.119673	0.308332
C	-5.670156	-2.105268	-1.647370
C	5.684601	2.011097	0.176405
H	-1.040685	4.657252	-0.991567
H	-1.864892	3.418377	-1.915934
H	-1.863183	3.790655	1.112830
H	-3.209821	3.990090	0.013779
H	-2.919197	-0.460008	2.300173
H	-3.187267	1.574438	-0.343380
H	-0.697663	1.551417	-2.592082
H	0.700504	3.656256	0.849813
H	2.555834	2.103137	1.072773
H	-0.662638	-0.911498	3.215950
H	-1.467767	-1.345339	-0.975188
H	1.436390	-2.148488	2.940280
H	0.588799	-2.642387	-1.235972
H	-3.457383	-2.539103	0.602249
H	-4.758215	-1.637241	1.378845
H	3.429256	0.083741	1.422300
H	4.458554	-0.925470	0.417102
H	0.715253	-1.398194	-4.074413
H	-0.613451	-0.721543	-3.115979
H	0.273474	0.307002	-4.264179
H	-6.287940	-2.284086	-2.498885
H	6.390342	2.802815	0.059856

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	1.733924
O2	C23	1.414578
O2	C10	1.402956
O3	C25	1.414885
O3	C15	1.350169
O4	C11	1.227562
O5	C24	1.412009
O5	C16	1.358771
N6	C8	1.447484
N6	C11	1.331882
N6	H35	1.009007
C7	C8	1.529075
C7	H30	1.092761
C7	H31	1.092033
C7	C9	1.503730
C8	H32	1.087332
C8	H33	1.090460
C9	C14	1.384692
C9	C13	1.396223
C10	H34	1.099137
C10	C11	1.529084
C10	C12	1.515503
C12	C18	1.391619
C12	C19	1.390003
C13	C15	1.385574
C13	H36	1.082671
C14	H37	1.083036
C14	C17	1.392459
C15	C16	1.405132
C16	C17	1.383929
C17	H38	1.081579
C18	C20	1.386013
C18	H39	1.082670
C19	H40	1.082497
C19	C21	1.387431
C20	H41	1.081786
C20	C22	1.386364
C21	H42	1.081344
C21	C22	1.384090
C23	H43	1.095932
C23	H44	1.096462
C23	C26	1.454757
C24	H45	1.095386
C24	H46	1.090105
C24	C27	1.461184
C25	H47	1.087552
C25	H49	1.093016
C25	H48	1.093149
C26	C28	1.200554
C27	C29	1.201577
C28	H50	1.067104
C29	H51	1.066992

Solvation input


CPCM Dielectric	-0.06122016Eh
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	-1705.51878974	Eh
Nuclear Repulsion	3020.08867601	Eh
Electronic Energy	-4725.60746575	Eh
One Electron Energy	-8340.46976946	Eh
Two Electron Energy	3614.86230371	Eh
Potential Energy	-3404.94399691	Eh
Kinetic Energy	1699.42520717	Eh
Virial Ratio	2.00358567
Dispersion correction	-0.033815913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.42581	12.00719	-2.41862
y	14.76280	-14.70833	0.05447
z	-6.90047	5.90154	-0.99893
μ [Debye]			6.65279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.51878974	Eh
Final Single Point Energy	-1705.55260565
CPCM Dielectric	-0.06122016	Eh
Nuclear Repulsion	3020.08867601	Eh
Dispersion correction	-0.033815913	Eh

Report data

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