mandipropamid_CONF277_octanol

Title:	mandipropamid_CONF277_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398819
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_CONF277_octanol
Cl	1.766341	-4.390790	1.974681
O	-2.815303	-0.372512	-0.624354
O	1.269223	0.040000	-2.567006
O	-1.413006	1.302000	2.116279
O	3.281231	0.493960	-1.051319
N	-2.524921	2.057141	0.290406
C	-1.234860	3.885387	-0.754785
C	-2.154529	3.449852	0.389556
C	0.009830	3.049176	-0.847803
C	-2.492210	-0.326514	0.750556
C	-2.072204	1.100927	1.106735
C	-1.418839	-1.322944	1.103302
C	0.053590	1.958378	-1.720468
C	1.107484	3.295307	-0.041932
C	1.163060	1.131025	-1.781228
C	2.266844	1.388251	-0.948234
C	2.232146	2.474030	-0.092088
C	-0.131026	-1.172296	0.597535
C	-1.710118	-2.442874	1.868965
C	0.853972	-2.107227	0.858842
C	-0.735452	-3.394616	2.141757
C	0.539629	-3.215041	1.634297
C	-3.464271	-1.547123	-1.055849
C	4.406606	0.636620	-0.213436
C	0.138120	-0.350801	-3.317956
C	-4.777030	-1.727040	-0.438822
C	5.289303	1.722917	-0.630750
C	-5.852907	-1.871881	0.076024
C	6.035825	2.600502	-0.969527
H	-0.981502	4.935937	-0.594612
H	-1.787672	3.837596	-1.696345
H	-1.667794	3.611960	1.349382
H	-3.057796	4.063454	0.380510
H	-3.384467	-0.537279	1.359972
H	-3.025010	1.768676	-0.536819
H	-0.804295	1.764189	-2.351563
H	1.103363	4.133757	0.644110
H	3.068075	2.703053	0.555552
H	0.119271	-0.303202	0.004933
H	-2.709443	-2.584324	2.263195
H	1.851539	-1.968499	0.463146
H	-0.974759	-4.263079	2.740469
H	-3.576675	-1.456560	-2.137569
H	-2.853321	-2.438459	-0.873516
H	4.118585	0.765133	0.835517
H	4.945766	-0.309766	-0.279220
H	0.406408	-1.277739	-3.820513
H	-0.731437	-0.536797	-2.681651
H	-0.129763	0.390756	-4.075540
H	-6.810829	-2.000011	0.528821
H	6.700075	3.377206	-1.276119

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	1.732937
O2	C10	1.413111
O2	C23	1.409631
O3	C25	1.412815
O3	C15	1.348723
O4	C11	1.222355
O5	C24	1.410273
O5	C16	1.356232
N6	H35	1.008763
N6	C11	1.336297
N6	C8	1.444529
C7	H30	1.092475
C7	H31	1.092895
C7	C8	1.531339
C7	C9	1.502383
C8	H33	1.092008
C8	H32	1.088327
C9	C13	1.397605
C9	C14	1.383782
C10	C11	1.529986
C10	C12	1.506462
C10	H34	1.100878
C12	C19	1.387561
C12	C18	1.391746
C13	C15	1.385326
C13	H36	1.082570
C14	C17	1.393512
C14	H37	1.083360
C15	C16	1.406550
C16	C17	1.383151
C17	H38	1.081973
C18	H39	1.081272
C18	C20	1.382967
C19	C21	1.389317
C19	H40	1.083548
C20	H41	1.082109
C20	C22	1.388306
C21	H42	1.081643
C21	C22	1.384050
C23	H43	1.091309
C23	H44	1.095895
C23	C26	1.461653
C24	C27	1.460598
C24	H45	1.095342
C24	H46	1.091177
C25	H48	1.093439
C25	H49	1.093436
C25	H47	1.088006
C26	C28	1.201481
C27	C29	1.200925
C28	H50	1.067266
C29	H51	1.067003

Solvation input


CPCM Dielectric	-0.04935804Eh
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	-1705.52709905	Eh
Nuclear Repulsion	2928.89715462	Eh
Electronic Energy	-4634.42425367	Eh
One Electron Energy	-8157.06499315	Eh
Two Electron Energy	3522.64073948	Eh
Potential Energy	-3404.96413239	Eh
Kinetic Energy	1699.43703335	Eh
Virial Ratio	2.00358358
Dispersion correction	-0.031064709	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.87388	9.77308	-2.10080
y	18.89812	-18.43270	0.46542
z	-11.46630	9.99039	-1.47591
μ [Debye]			6.63224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52709905	Eh
Final Single Point Energy	-1705.55816375
CPCM Dielectric	-0.04935804	Eh
Nuclear Repulsion	2928.89715462	Eh
Dispersion correction	-0.031064709	Eh

Report data

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