mandipropamid_CONF85_octanol

Title:	mandipropamid_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398786
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_CONF85_octanol
Cl	2.816012	-3.400659	-0.297591
O	-3.173099	-0.423056	-0.709820
O	1.709234	1.068635	-2.498641
O	-1.585164	0.760514	2.211746
O	3.246256	0.700448	-0.478299
N	-2.653955	1.820260	0.514479
C	-1.378097	3.903409	0.102446
C	-2.419106	3.175981	0.957402
C	-0.099641	3.125252	-0.032662
C	-2.460244	-0.611552	0.484645
C	-2.186003	0.741533	1.145922
C	-1.149929	-1.335703	0.271473
C	0.205769	2.488190	-1.237029
C	0.764615	2.967466	1.036579
C	1.340317	1.703938	-1.368836
C	2.187575	1.520062	-0.262553
C	1.900476	2.169793	0.925164
C	-0.429024	-1.170585	-0.905278
C	-0.631686	-2.154377	1.268204
C	0.787862	-1.810282	-1.088638
C	0.587957	-2.792684	1.104262
C	1.290063	-2.610864	-0.076617
C	-3.782260	-1.582369	-1.233290
C	4.174510	0.498154	0.564230
C	0.908743	1.226557	-3.650478
C	-4.905762	-2.043112	-0.420048
C	3.640918	-0.302512	1.663277
C	-5.831274	-2.424787	0.244403
C	3.215048	-0.961656	2.572555
H	-1.194279	4.877823	0.562512
H	-1.796696	4.101150	-0.887297
H	-2.101304	3.148214	1.997650
H	-3.361751	3.725355	0.926440
H	-3.062874	-1.173874	1.212944
H	-3.120237	1.689909	-0.370238
H	-0.465585	2.618230	-2.076609
H	0.559629	3.455349	1.981847
H	2.541872	2.062449	1.789475
H	-0.813643	-0.545916	-1.701206
H	-1.186030	-2.306967	2.185976
H	1.336669	-1.680514	-2.011131
H	0.979606	-3.427330	1.887785
H	-4.136589	-1.323112	-2.232511
H	-3.062280	-2.400017	-1.352971
H	5.016425	-0.027374	0.110261
H	4.560929	1.449321	0.947599
H	1.379174	0.638526	-4.435920
H	-0.109746	0.856807	-3.502782
H	0.860663	2.269319	-3.977146
H	-6.657348	-2.767981	0.827098
H	2.845741	-1.552386	3.380696

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	1.732376
O2	C23	1.410356
O2	C10	1.403723
O3	C15	1.347653
O3	C25	1.411543
O4	C11	1.223662
O5	C16	1.356141
O5	C24	1.410477
N6	H35	1.008531
N6	C11	1.334673
N6	C8	1.445446
C7	H30	1.093130
C7	H31	1.092665
C7	C8	1.530948
C7	C9	1.502742
C8	H33	1.091490
C8	H32	1.088065
C9	C14	1.383875
C9	C13	1.396289
C10	C12	1.512204
C10	H34	1.099904
C10	C11	1.530795
C12	C19	1.390063
C12	C18	1.389860
C13	C15	1.385505
C13	H36	1.082830
C14	C17	1.392435
C14	H37	1.083319
C15	C16	1.405531
C16	C17	1.383925
C17	H38	1.081640
C18	H39	1.082425
C18	C20	1.386955
C19	H40	1.082999
C19	C21	1.386305
C20	H41	1.081213
C20	C22	1.384675
C21	H42	1.081699
C21	C22	1.385816
C23	H44	1.096012
C23	C26	1.461473
C23	H43	1.091424
C24	C27	1.460716
C24	H45	1.091370
C24	H46	1.095906
C25	H48	1.093549
C25	H49	1.093790
C25	H47	1.088120
C26	C28	1.201559
C27	C29	1.201092
C28	H50	1.067574
C29	H51	1.066978

Solvation input


CPCM Dielectric	-0.05173580Eh
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	-1705.52765822	Eh
Nuclear Repulsion	3028.95008010	Eh
Electronic Energy	-4734.47773832	Eh
One Electron Energy	-8358.72606594	Eh
Two Electron Energy	3624.24832762	Eh
Potential Energy	-3404.96419789	Eh
Kinetic Energy	1699.43653967	Eh
Virial Ratio	2.00358420
Dispersion correction	-0.033950841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.26261	12.39748	-1.86514
y	17.58218	-16.76365	0.81853
z	-3.73917	2.23743	-1.50174
μ [Debye]			6.43227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52765822	Eh
Final Single Point Energy	-1705.56160906
CPCM Dielectric	-0.0517358	Eh
Nuclear Repulsion	3028.9500801	Eh
Dispersion correction	-0.033950841	Eh

Report data

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