mandipropamid_CONF47_octanol

Title:	mandipropamid_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398802
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_CONF47_octanol
Cl	2.553758	-3.223523	-1.117337
O	-3.730708	-1.102348	-0.880730
O	1.811031	1.619644	2.514142
O	-2.438775	1.025365	1.587497
O	3.368087	0.247000	0.997756
N	-2.620419	1.413464	-0.643719
C	-0.944521	3.101111	-1.313054
C	-2.287628	2.820155	-0.642491
C	0.212102	2.335397	-0.727684
C	-2.832068	-0.862628	0.168389
C	-2.622451	0.635467	0.442665
C	-1.492058	-1.467158	-0.181168
C	0.466728	2.369597	0.646477
C	1.053991	1.591578	-1.535154
C	1.521783	1.663730	1.198935
C	2.375584	0.921455	0.362483
C	2.138454	0.899497	-0.998043
C	-1.171312	-1.846408	-1.479539
C	-0.538503	-1.624584	0.821308
C	0.073593	-2.386120	-1.771101
C	0.709656	-2.155916	0.542712
C	1.002093	-2.538012	-0.756599
C	-5.082937	-0.838677	-0.573110
C	4.481319	-0.189528	0.247266
C	0.908777	2.226762	3.416176
C	-5.634554	-1.787994	0.391569
C	5.271984	0.921497	-0.274935
C	-6.079004	-2.565623	1.192018
C	5.931912	1.836885	-0.686127
H	-0.763126	4.178259	-1.244982
H	-1.020335	2.874135	-2.379379
H	-2.292123	3.172177	0.386896
H	-3.069354	3.373241	-1.166762
H	-3.187724	-1.306471	1.107007
H	-2.751239	0.972755	-1.542832
H	-0.176897	2.959560	1.285971
H	0.880156	1.544461	-2.603183
H	2.773993	0.332986	-1.665888
H	-1.884766	-1.738680	-2.284835
H	-0.767830	-1.336485	1.839818
H	0.307693	-2.685262	-2.784030
H	1.438626	-2.272984	1.333000
H	-5.229870	0.181675	-0.199137
H	-5.632879	-0.911656	-1.513109
H	5.088770	-0.776708	0.937563
H	4.194500	-0.861914	-0.566702
H	1.278101	2.007716	4.416052
H	0.868423	3.312563	3.292177
H	-0.101939	1.820529	3.318504
H	-6.486544	-3.254128	1.898417
H	6.506592	2.657570	-1.054218

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	1.734278
O2	C23	1.411622
O2	C10	1.402024
O3	C15	1.347359
O3	C25	1.412912
O4	C11	1.223273
O5	C16	1.357764
O5	C24	1.411764
N6	C8	1.445521
N6	H35	1.009823
N6	C11	1.336231
C7	C8	1.527261
C7	H31	1.092847
C7	H30	1.094434
C7	C9	1.505574
C8	H32	1.087923
C8	H33	1.091723
C9	C13	1.397971
C9	C14	1.383493
C10	C12	1.511050
C10	H34	1.097493
C10	C11	1.537353
C12	C18	1.390135
C12	C19	1.392483
C13	C15	1.384413
C13	H36	1.082249
C14	H37	1.083109
C14	C17	1.394103
C15	C16	1.406983
C16	C17	1.381211
C17	H38	1.082064
C18	H39	1.081260
C18	C20	1.387835
C19	H40	1.083030
C19	C21	1.384858
C20	C22	1.383618
C20	H41	1.081810
C21	H42	1.081507
C21	C22	1.385542
C23	H43	1.096614
C23	C26	1.461537
C23	H44	1.091495
C24	H46	1.094035
C24	H45	1.091003
C24	C27	1.460213
C25	H49	1.093669
C25	H47	1.088179
C25	H48	1.093603
C26	C28	1.201233
C27	C29	1.201049
C28	H50	1.067299
C29	H51	1.067367

Solvation input


CPCM Dielectric	-0.04695602Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.52658690	Eh
Nuclear Repulsion	2975.69079348	Eh
Electronic Energy	-4681.21738038	Eh
One Electron Energy	-8251.29120905	Eh
Two Electron Energy	3570.07382867	Eh
Potential Energy	-3404.94576235	Eh
Kinetic Energy	1699.41917545	Eh
Virial Ratio	2.00359382
Dispersion correction	-0.032767011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.74275	11.16451	-1.57824
y	18.41636	-17.56145	0.85491
z	2.24560	-3.86601	-1.62041
μ [Debye]			6.14645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5265869	Eh
Final Single Point Energy	-1705.55935391
CPCM Dielectric	-0.04695602	Eh
Nuclear Repulsion	2975.69079348	Eh
Dispersion correction	-0.032767011	Eh

Report data

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