mandipropamid_CONF220_octanol

Title:	mandipropamid_CONF220_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398830
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_CONF220_octanol
Cl	2.846140	-3.399852	0.341497
O	-3.252786	-1.285072	-1.265340
O	2.020646	3.388567	-1.793021
O	-3.179216	-0.255737	2.099089
O	3.419960	1.314214	-1.239805
N	-2.563108	0.913250	0.265828
C	-1.246320	2.398699	1.769353
C	-2.498704	2.206192	0.909502
C	0.017384	2.093445	1.017275
C	-2.856291	-1.489633	0.064498
C	-2.900835	-0.204336	0.908060
C	-1.434572	-2.002491	0.091770
C	0.428975	2.928842	-0.026708
C	0.770182	0.970121	1.301615
C	1.563331	2.645049	-0.766502
C	2.326670	1.501146	-0.458533
C	1.922806	0.675579	0.572491
C	-0.597987	-1.913647	-1.014641
C	-0.932329	-2.538769	1.274135
C	0.716220	-2.353441	-0.944573
C	0.380100	-2.973385	1.360193
C	1.196073	-2.874075	0.244250
C	-4.641565	-1.381576	-1.491887
C	4.204683	0.159177	-1.047018
C	1.285887	4.536068	-2.165504
C	-5.414483	-0.312988	-0.861003
C	4.998363	0.206935	0.178924
C	-6.048841	0.557086	-0.328266
C	5.662394	0.235422	1.179245
H	-1.309188	1.767473	2.656843
H	-1.245414	3.433941	2.121474
H	-3.390490	2.358144	1.520583
H	-2.525651	2.956442	0.119921
H	-3.509388	-2.217577	0.562940
H	-2.335551	0.860907	-0.714376
H	-0.159417	3.810300	-0.251678
H	0.473431	0.305316	2.103413
H	2.487530	-0.207693	0.837786
H	-0.952165	-1.504594	-1.950547
H	-1.569101	-2.623790	2.145943
H	1.355445	-2.282511	-1.814401
H	0.754401	-3.385736	2.287522
H	-4.780983	-1.345158	-2.573844
H	-5.024749	-2.350157	-1.148980
H	3.595062	-0.751123	-1.059067
H	4.870781	0.106247	-1.909551
H	0.269397	4.288035	-2.484400
H	1.234129	5.272794	-1.358955
H	1.813805	4.980466	-3.006850
H	-6.600298	1.338770	0.144600
H	6.239173	0.255715	2.076809

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	1.734537
O2	C23	1.410441
O2	C10	1.402684
O3	C15	1.347478
O3	C25	1.412577
O4	C11	1.224209
O5	C16	1.356692
O5	C24	1.409634
N6	C11	1.332486
N6	H35	1.007632
N6	C8	1.445740
C7	C9	1.501915
C7	H30	1.090888
C7	H31	1.093488
C7	C8	1.531296
C8	H32	1.091692
C8	H33	1.089513
C9	C14	1.381814
C9	C13	1.398998
C10	H34	1.097671
C10	C12	1.511639
C10	C11	1.538041
C12	C19	1.392059
C12	C18	1.389933
C13	C15	1.383690
C13	H36	1.083414
C14	C17	1.395320
C14	H37	1.083008
C15	C16	1.409271
C16	C17	1.381187
C17	H38	1.081418
C18	H39	1.081058
C18	C20	1.387612
C19	H40	1.082939
C19	C21	1.385196
C20	C22	1.383698
C20	H41	1.081777
C21	C22	1.386003
C21	H42	1.081699
C23	C26	1.461950
C23	H43	1.091510
C23	H44	1.096615
C24	C27	1.461213
C24	H46	1.091078
C24	H45	1.095641
C25	H49	1.088141
C25	H48	1.093602
C25	H47	1.093831
C26	C28	1.201352
C27	C29	1.200996
C28	H50	1.067116
C29	H51	1.067102

Solvation input


CPCM Dielectric	-0.04772383Eh
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	-1705.52609850	Eh
Nuclear Repulsion	2936.47420128	Eh
Electronic Energy	-4642.00029978	Eh
One Electron Energy	-8172.19062027	Eh
Two Electron Energy	3530.19032049	Eh
Potential Energy	-3404.95347046	Eh
Kinetic Energy	1699.42737196	Eh
Virial Ratio	2.00358870
Dispersion correction	-0.031817370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.59266	12.36447	-1.22820
y	18.98966	-18.27574	0.71392
z	-2.08691	0.59739	-1.48952
μ [Debye]			5.23193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.5260985	Eh
Final Single Point Energy	-1705.55791587
CPCM Dielectric	-0.04772383	Eh
Nuclear Repulsion	2936.47420128	Eh
Dispersion correction	-0.031817370	Eh

Report data

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