mandipropamid_CONF129_octanol

Title:	mandipropamid_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398853
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_CONF129_octanol
Cl	2.426110	-3.500740	-1.310375
O	-3.678501	-0.735903	-0.950820
O	2.283688	2.725879	2.549130
O	-1.832607	0.917201	1.538286
O	3.268586	0.712404	1.304614
N	-2.724587	1.656037	-0.410309
C	-1.122339	3.481852	-0.936374
C	-2.420844	3.060417	-0.243328
C	0.079743	2.755535	-0.405885
C	-2.733828	-0.730408	0.086992
C	-2.390321	0.710778	0.470088
C	-1.451204	-1.445318	-0.280976
C	0.639414	3.135499	0.818519
C	0.610127	1.663760	-1.065639
C	1.697294	2.436272	1.370605
C	2.230076	1.326517	0.684420
C	1.679349	0.949039	-0.524938
C	-1.009196	-1.497941	-1.598430
C	-0.676007	-2.029701	0.713218
C	0.178557	-2.135867	-1.923211
C	0.518758	-2.662529	0.406176
C	0.933597	-2.711950	-0.914688
C	-4.281768	-1.985584	-1.203058
C	3.769406	-0.488225	0.762560
C	1.728353	3.760000	3.334521
C	-5.164979	-2.408829	-0.118115
C	4.561842	-0.291372	-0.449323
C	-5.890680	-2.749595	0.776634
C	5.215231	-0.157734	-1.447991
H	-1.011507	4.560581	-0.797937
H	-1.218616	3.311852	-2.011357
H	-2.373320	3.289098	0.820840
H	-3.251949	3.634430	-0.654870
H	-3.148186	-1.189034	0.994846
H	-3.164898	1.375937	-1.272882
H	0.217531	3.985418	1.340951
H	0.197413	1.348609	-2.015893
H	2.064468	0.102414	-1.076995
H	-1.587655	-1.045836	-2.394043
H	-1.005716	-2.003581	1.744258
H	0.508851	-2.175648	-2.952533
H	1.110405	-3.116794	1.189701
H	-4.858421	-1.871305	-2.122620
H	-3.537850	-2.768469	-1.389344
H	4.401539	-0.923452	1.538251
H	2.964132	-1.204110	0.567933
H	0.685292	3.560483	3.596314
H	2.314488	3.800406	4.250441
H	1.789887	4.733645	2.840282
H	-6.544138	-3.057566	1.562237
H	5.790184	-0.030226	-2.338065

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	1.733884
O2	C10	1.403386
O2	C23	1.410410
O3	C15	1.347832
O3	C25	1.412318
O4	C11	1.222580
O5	C16	1.356569
O5	C24	1.409309
N6	H35	1.008148
N6	C11	1.334297
N6	C8	1.446522
C7	C9	1.501318
C7	H31	1.092592
C7	H30	1.093208
C7	C8	1.531024
C8	H32	1.089499
C8	H33	1.090685
C9	C13	1.398846
C9	C14	1.381505
C10	C11	1.530286
C10	H34	1.098285
C10	C12	1.513810
C12	C18	1.390620
C12	C19	1.389552
C13	C15	1.383050
C13	H36	1.083182
C14	H37	1.082883
C14	C17	1.395141
C15	C16	1.409348
C16	C17	1.381426
C17	H38	1.081599
C18	C20	1.386791
C18	H39	1.082596
C19	H40	1.082790
C19	C21	1.386438
C20	H41	1.081749
C20	C22	1.385307
C21	H42	1.081811
C21	C22	1.385358
C23	C26	1.461608
C23	H43	1.091413
C23	H44	1.095913
C24	C27	1.461289
C24	H46	1.094914
C24	H45	1.091197
C25	H49	1.093638
C25	H47	1.093764
C25	H48	1.088162
C26	C28	1.201391
C27	C29	1.200881
C28	H50	1.067251
C29	H51	1.067268

Solvation input


CPCM Dielectric	-0.05082048Eh
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	-1705.52728811	Eh
Nuclear Repulsion	2956.85060163	Eh
Electronic Energy	-4662.37788974	Eh
One Electron Energy	-8213.85789469	Eh
Two Electron Energy	3551.48000495	Eh
Potential Energy	-3404.96151508	Eh
Kinetic Energy	1699.43422697	Eh
Virial Ratio	2.00358535
Dispersion correction	-0.032186189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.29145	10.24528	-2.04617
y	18.41580	-18.25307	0.16273
z	3.15375	-4.69862	-1.54487
μ [Debye]			6.52995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52728811	Eh
Final Single Point Energy	-1705.55947429
CPCM Dielectric	-0.05082048	Eh
Nuclear Repulsion	2956.85060163	Eh
Dispersion correction	-0.032186189	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License