mandipropamid_CONF34_octanol

Title:	mandipropamid_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398810
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_CONF34_octanol
Cl	2.637469	-3.189751	0.589913
O	-3.324750	-0.885694	-1.122869
O	1.791973	1.006159	2.043443
O	-2.668182	1.191681	1.673273
O	3.308156	0.151057	0.171024
N	-2.663610	1.685440	-0.542176
C	-1.081956	3.474654	-1.147112
C	-2.377032	3.098156	-0.429925
C	0.088342	2.585938	-0.818143
C	-2.798394	-0.641385	0.154734
C	-2.715670	0.851049	0.498516
C	-1.409708	-1.232684	0.239971
C	0.390716	2.246213	0.505086
C	0.886963	2.078253	-1.826271
C	1.456121	1.414702	0.804441
C	2.280123	0.934224	-0.231836
C	1.984379	1.267409	-1.538958
C	-0.637775	-1.459357	-0.893888
C	-0.886654	-1.564085	1.486268
C	0.615019	-2.047924	-0.789479
C	0.368694	-2.138291	1.605587
C	1.103120	-2.393739	0.458982
C	-4.732795	-0.813717	-1.204133
C	4.207104	-0.341054	-0.795816
C	0.933980	1.338818	3.114958
C	-5.383395	-1.914764	-0.495654
C	5.040054	0.711358	-1.374546
C	-5.902697	-2.818192	0.102380
C	5.720702	1.576539	-1.854712
H	-0.858490	4.516264	-0.897280
H	-1.246456	3.453252	-2.227165
H	-2.324724	3.351224	0.626656
H	-3.201391	3.678303	-0.849979
H	-3.416509	-1.105793	0.933649
H	-2.681491	1.286810	-1.469663
H	-0.224697	2.636118	1.305619
H	0.668777	2.312997	-2.860982
H	2.584431	0.902386	-2.361616
H	-1.002280	-1.201668	-1.878984
H	-1.470569	-1.394921	2.382135
H	1.194841	-2.241771	-1.681992
H	0.753380	-2.402951	2.581208
H	-5.119836	0.139651	-0.825481
H	-4.984599	-0.858575	-2.265084
H	4.840473	-1.059852	-0.275146
H	3.689884	-0.888489	-1.591408
H	-0.090687	0.998535	2.944720
H	1.327543	0.831806	3.993816
H	0.919090	2.414667	3.311804
H	-6.366463	-3.622431	0.628892
H	6.323224	2.350815	-2.274623

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	1.733495
O2	C10	1.403213
O2	C23	1.412224
O3	C25	1.412430
O3	C15	1.347156
O4	C11	1.224067
O5	C24	1.408922
O5	C16	1.353698
N6	C8	1.445854
N6	C11	1.334900
N6	H35	1.009682
C7	H31	1.092718
C7	H30	1.094214
C7	C8	1.527524
C7	C9	1.505867
C8	H32	1.087724
C8	H33	1.092055
C9	C14	1.382701
C9	C13	1.399206
C10	C11	1.533750
C10	H34	1.097474
C10	C12	1.511737
C12	C19	1.391642
C12	C18	1.390287
C13	C15	1.384237
C13	H36	1.082410
C14	C17	1.394395
C14	H37	1.083207
C15	C16	1.408442
C16	C17	1.380958
C17	H38	1.081698
C18	H39	1.081518
C18	C20	1.388094
C19	H40	1.082659
C19	C21	1.385586
C20	H41	1.081827
C20	C22	1.384372
C21	C22	1.385402
C21	H42	1.081603
C23	H44	1.091345
C23	C26	1.462029
C23	H43	1.096398
C24	C27	1.461610
C24	H45	1.090378
C24	H46	1.095522
C25	H47	1.093031
C25	H49	1.093810
C25	H48	1.088276
C26	C28	1.201458
C27	C29	1.200991
C28	H50	1.067284
C29	H51	1.067174

Solvation input


CPCM Dielectric	-0.04728201Eh
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	-1705.52666306	Eh
Nuclear Repulsion	3021.50360359	Eh
Electronic Energy	-4727.03026664	Eh
One Electron Energy	-8342.91732154	Eh
Two Electron Energy	3615.88705490	Eh
Potential Energy	-3404.95662184	Eh
Kinetic Energy	1699.42995879	Eh
Virial Ratio	2.00358750
Dispersion correction	-0.034627331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.44807	11.91069	-1.53738
y	17.59670	-16.81259	0.78412
z	-3.40893	1.55279	-1.85615
μ [Debye]			6.44216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.52666306	Eh
Final Single Point Energy	-1705.56129039
CPCM Dielectric	-0.04728201	Eh
Nuclear Repulsion	3021.50360359	Eh
Dispersion correction	-0.034627331	Eh

Report data

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