mandipropamid_CONF473_octanol

Title:	mandipropamid_CONF473_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398801
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_CONF473_octanol
Cl	2.481890	-3.189241	-1.187116
O	-3.612954	-0.833759	0.334114
O	2.608349	0.471552	-1.772922
O	-1.522024	1.358497	2.067222
O	3.817116	1.503598	0.389365
N	-2.627905	1.614394	0.102954
C	-1.327073	3.374242	-1.067751
C	-2.424854	3.036434	-0.060547
C	0.032266	2.864057	-0.673790
C	-2.455082	-0.599211	1.090078
C	-2.167505	0.902772	1.133929
C	-1.233333	-1.291285	0.520623
C	0.657157	1.869008	-1.423407
C	0.683645	3.378451	0.440500
C	1.920809	1.396719	-1.078913
C	2.556347	1.916071	0.056026
C	1.931829	2.896470	0.805821
C	-1.185970	-1.672765	-0.815333
C	-0.119163	-1.509132	1.323868
C	-0.050923	-2.270128	-1.342064
C	1.026133	-2.094320	0.807623
C	1.051912	-2.465268	-0.527260
C	-4.193767	-2.100588	0.565937
C	3.907097	0.251108	1.050250
C	2.120866	0.072547	-3.037297
C	-5.339932	-2.251301	-0.317531
C	3.224808	0.248942	2.340433
C	-6.284253	-2.395854	-1.044348
C	2.648716	0.265673	3.395035
H	-1.300477	4.462871	-1.167572
H	-1.604023	2.980802	-2.048474
H	-2.200265	3.473209	0.911343
H	-3.364207	3.478293	-0.396223
H	-2.598336	-0.916721	2.131352
H	-3.148818	1.135988	-0.616053
H	0.146892	1.478722	-2.295239
H	0.219597	4.158123	1.032183
H	2.443321	3.299932	1.671059
H	-2.037367	-1.517277	-1.465233
H	-0.136592	-1.224962	2.368810
H	-0.032503	-2.575178	-2.379728
H	1.882992	-2.262274	1.445972
H	-3.484067	-2.916096	0.382339
H	-4.520529	-2.190018	1.609514
H	3.514790	-0.563467	0.434033
H	4.972029	0.058792	1.192198
H	1.158812	-0.440108	-2.970756
H	2.021193	0.922403	-3.718435
H	2.853713	-0.618366	-3.448043
H	-7.116374	-2.521525	-1.700497
H	2.135903	0.279074	4.330985

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	1.733316
O2	C10	1.402555
O2	C23	1.412778
O3	C15	1.345472
O3	C25	1.412618
O4	C11	1.222852
O5	C16	1.367767
O5	C24	1.419013
N6	C11	1.334647
N6	C8	1.445739
N6	H35	1.008560
C7	H31	1.092389
C7	H30	1.093519
C7	C8	1.527644
C7	C9	1.504426
C8	H33	1.091010
C8	H32	1.088937
C9	C13	1.393749
C9	C14	1.389438
C10	H34	1.097992
C10	C11	1.529894
C10	C12	1.515228
C12	C19	1.390696
C12	C18	1.390161
C13	C15	1.392318
C13	H36	1.082952
C14	C17	1.386985
C14	H37	1.083198
C15	C16	1.400615
C16	C17	1.383256
C17	H38	1.083071
C18	H39	1.082323
C18	C20	1.386586
C19	H40	1.083033
C19	C21	1.385878
C20	H41	1.081731
C20	C22	1.385002
C21	H42	1.081622
C21	C22	1.385705
C23	H43	1.096556
C23	H44	1.097189
C23	C26	1.454965
C24	C27	1.459485
C24	H46	1.091428
C24	H45	1.094148
C25	H47	1.092150
C25	H49	1.087721
C25	H48	1.093681
C26	C28	1.200375
C27	C29	1.201810
C28	H50	1.067122
C29	H51	1.067314

Solvation input


CPCM Dielectric	-0.04961878Eh
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	-1705.52528735	Eh
Nuclear Repulsion	3008.09932861	Eh
Electronic Energy	-4713.62461597	Eh
One Electron Energy	-8315.93617288	Eh
Two Electron Energy	3602.31155691	Eh
Potential Energy	-3404.95775490	Eh
Kinetic Energy	1699.43246755	Eh
Virial Ratio	2.00358521
Dispersion correction	-0.034109952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.94959	10.59255	-2.35704
y	11.65067	-12.45392	-0.80325
z	-2.63875	1.09563	-1.54312
μ [Debye]			7.44624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52528735	Eh
Final Single Point Energy	-1705.55939731
CPCM Dielectric	-0.04961878	Eh
Nuclear Repulsion	3008.09932861	Eh
Dispersion correction	-0.034109952	Eh

Report data

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