metalaxyl_CONF47_octanol

Title:	metalaxyl_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380471
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H21NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metalaxyl_CONF47_octanol
O	-3.316835	-1.373029	0.271635
O	-0.246107	3.334061	-0.958867
O	-1.767897	1.293280	-0.088449
O	-2.123972	-1.218682	-1.602423
N	-0.055992	-0.152012	0.085687
C	-0.962148	-1.218334	0.510096
C	1.348473	-0.396319	0.135318
C	2.096591	0.043457	1.234122
C	1.947477	-1.102806	-0.918118
C	-1.257876	-1.182375	2.001089
C	-0.574604	1.067089	-0.193712
C	-2.188930	-1.237630	-0.400118
C	3.458389	-0.251826	1.266618
C	3.307647	-1.378041	-0.843672
C	1.522603	0.845489	2.366919
C	1.161191	-1.561449	-2.108449
C	4.059427	-0.961189	0.243756
C	0.395812	2.124295	-0.713163
C	-4.523980	-1.439260	-0.485712
C	-0.413311	4.131314	0.191885
H	-0.446947	-2.160088	0.295412
H	-0.325842	-1.256073	2.560470
H	-1.770572	-0.269911	2.302616
H	-1.868360	-2.034651	2.296348
H	4.050334	0.084807	2.109486
H	3.784492	-1.918877	-1.652016
H	0.468126	1.083803	2.255179
H	1.632441	0.312691	3.312826
H	2.060489	1.788841	2.475486
H	1.825164	-1.761240	-2.947983
H	0.620418	-2.487110	-1.902026
H	0.423070	-0.830584	-2.429621
H	5.118388	-1.181253	0.286696
H	1.246200	2.248743	-0.031644
H	0.813063	1.766370	-1.660413
H	-4.676978	-0.531860	-1.069856
H	-5.326309	-1.535740	0.240495
H	-4.535061	-2.303330	-1.149713
H	-1.035634	3.656807	0.955952
H	-0.902997	5.054375	-0.116196
H	0.549415	4.391492	0.647171

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C19	1.426590
O1	C12	1.319756
O2	C18	1.391389
O2	C20	1.409894
O3	C11	1.219094
O4	C12	1.204208
N5	C11	1.353968
N5	C6	1.462287
N5	C7	1.426419
C6	C10	1.520463
C6	H21	1.094725
C6	C12	1.527696
C7	C9	1.402732
C7	C8	1.400162
C8	C13	1.393823
C8	C15	1.501981
C9	C14	1.389733
C9	C16	1.498495
C10	H23	1.089204
C10	H24	1.089148
C10	H22	1.089507
C11	C18	1.526179
C13	H25	1.083581
C13	C17	1.382277
C14	C17	1.386160
C14	H26	1.083192
C15	H28	1.091182
C15	H27	1.086831
C15	H29	1.091339
C16	H30	1.088850
C16	H32	1.087262
C16	H31	1.091739
C17	H33	1.082437
C18	H34	1.096866
C18	H35	1.095213
C19	H37	1.086470
C19	H38	1.089788
C19	H36	1.089958
C20	H39	1.093728
C20	H40	1.089380
C20	H41	1.096275

Solvation input


CPCM Dielectric	-0.03227754Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-940.01147758	Eh
Nuclear Repulsion	1703.46804312	Eh
Electronic Energy	-2643.47952070	Eh
One Electron Energy	-4665.65831983	Eh
Two Electron Energy	2022.17879913	Eh
Potential Energy	-1875.92078509	Eh
Kinetic Energy	935.90930750	Eh
Virial Ratio	2.00438309
Dispersion correction	-0.022829928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89132	-0.37219	1.51913
y	1.85041	-2.83893	-0.98852
z	6.50510	-4.84727	1.65782
μ [Debye]			6.24337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.01147758	Eh
Final Single Point Energy	-940.03430751
CPCM Dielectric	-0.03227754	Eh
Nuclear Repulsion	1703.46804312	Eh
Dispersion correction	-0.022829928	Eh

Report data

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