mandipropamid_CONF173_octanol

Title:	mandipropamid_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398844
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_CONF173_octanol
Cl	2.706508	-2.424035	2.660702
O	-2.345576	-1.457060	-1.536468
O	2.770553	1.123730	1.550308
O	-3.261731	0.514142	1.286293
O	3.558731	1.016398	-0.898132
N	-2.545648	1.125732	-0.770352
C	-1.551280	3.143749	0.297703
C	-2.658107	2.554933	-0.581195
C	-0.179538	2.637467	-0.060440
C	-2.474011	-1.223735	-0.156364
C	-2.817387	0.233980	0.179545
C	-1.166129	-1.547382	0.527981
C	0.657799	2.139258	0.939413
C	0.271001	2.614338	-1.370474
C	1.909851	1.621513	0.643032
C	2.337057	1.573795	-0.694397
C	1.517015	2.080616	-1.686617
C	0.050035	-1.402152	-0.131743
C	-1.168648	-1.953132	1.857899
C	1.243873	-1.674388	0.519222
C	0.017709	-2.221158	2.523306
C	1.216889	-2.081775	1.842693
C	-3.496535	-1.958051	-2.177909
C	3.916182	0.637149	-2.209607
C	2.414491	1.187113	2.915794
C	-4.593424	-0.995367	-2.263073
C	3.065927	-0.431074	-2.729974
C	-5.493671	-0.204977	-2.351591
C	2.360305	-1.316146	-3.132488
H	-1.756473	2.917338	1.345120
H	-1.599567	4.233040	0.206999
H	-3.631796	2.797781	-0.152134
H	-2.635361	3.005277	-1.572510
H	-3.267056	-1.846153	0.277131
H	-2.152551	0.793019	-1.636767
H	0.302610	2.149862	1.962198
H	-0.345162	3.000120	-2.173669
H	1.824940	2.067570	-2.723839
H	0.089292	-1.076929	-1.163447
H	-2.105734	-2.073373	2.387355
H	2.183357	-1.564695	-0.005708
H	0.000558	-2.540746	3.556837
H	-3.187167	-2.244327	-3.185088
H	-3.855781	-2.867537	-1.681277
H	3.916626	1.488501	-2.898435
H	4.947120	0.286005	-2.145066
H	2.256988	2.217806	3.247082
H	1.516233	0.604538	3.138601
H	3.248995	0.768823	3.473873
H	-6.291351	0.500089	-2.427777
H	1.732844	-2.100451	-3.493638

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	1.733564
O2	C10	1.405569
O2	C23	1.409661
O3	C15	1.346011
O3	C25	1.412568
O4	C11	1.225081
O5	C16	1.358192
O5	C24	1.411229
N6	C11	1.330928
N6	H35	1.007918
N6	C8	1.446044
C7	H31	1.094127
C7	C9	1.505412
C7	H30	1.091077
C7	C8	1.531088
C8	H32	1.091393
C8	H33	1.089051
C9	C14	1.385536
C9	C13	1.396084
C10	C11	1.534821
C10	H34	1.097380
C10	C12	1.511169
C12	C19	1.390439
C12	C18	1.391180
C13	C15	1.386916
C13	H36	1.082756
C14	C17	1.391890
C14	H37	1.083331
C15	C16	1.404813
C16	C17	1.383415
C17	H38	1.082043
C18	C20	1.386765
C18	H39	1.082462
C19	C21	1.386379
C19	H40	1.083010
C20	C22	1.385015
C20	H41	1.081764
C21	C22	1.385891
C21	H42	1.081951
C23	H43	1.091821
C23	C26	1.461909
C23	H44	1.096752
C24	C27	1.461101
C24	H46	1.091009
C24	H45	1.095118
C25	H49	1.087573
C25	H47	1.094023
C25	H48	1.093574
C26	C28	1.201248
C27	C29	1.201363
C28	H50	1.067341
C29	H51	1.067366

Solvation input


CPCM Dielectric	-0.04712694Eh
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	-1705.52583962	Eh
Nuclear Repulsion	3022.17071099	Eh
Electronic Energy	-4727.69655062	Eh
One Electron Energy	-8344.22873193	Eh
Two Electron Energy	3616.53218132	Eh
Potential Energy	-3404.95098870	Eh
Kinetic Energy	1699.42514908	Eh
Virial Ratio	2.00358986
Dispersion correction	-0.034454455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.25111	11.43752	-0.81358
y	13.11494	-12.82576	0.28918
z	-8.72319	6.68106	-2.04213
μ [Debye]			5.63559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52583962	Eh
Final Single Point Energy	-1705.56029408
CPCM Dielectric	-0.04712694	Eh
Nuclear Repulsion	3022.17071099	Eh
Dispersion correction	-0.034454455	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License