metalaxyl_CONF1_octanol

Title:	metalaxyl_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380477
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_CONF1_octanol
O	-3.378737	-1.397437	-0.101466
O	0.733962	2.714823	-0.358507
O	-1.664135	0.766268	-1.661468
O	-2.478300	0.175815	1.198967
N	-0.102350	-0.166813	-0.346499
C	-1.035153	-1.265724	-0.101688
C	1.277469	-0.298736	-0.000223
C	1.753729	0.187786	1.216926
C	2.120492	-0.960292	-0.905355
C	-0.522835	-2.256314	0.935947
C	-0.539231	0.805018	-1.184040
C	-2.363250	-0.709780	0.390837
C	3.107212	0.015964	1.508192
C	3.462466	-1.108154	-0.580518
C	0.882045	0.872893	2.223784
C	1.593242	-1.510239	-2.197610
C	3.954994	-0.620387	0.621408
C	0.405431	1.962346	-1.491634
C	-4.686342	-1.045138	0.349471
C	-0.358262	3.434145	0.168855
H	-1.216918	-1.807033	-1.034972
H	-1.267567	-3.038656	1.083312
H	0.392452	-2.744043	0.604241
H	-0.334717	-1.784330	1.899766
H	3.494574	0.389311	2.448990
H	4.126391	-1.613339	-1.271247
H	1.212129	1.900286	2.382929
H	-0.163964	0.898506	1.934246
H	0.947316	0.368604	3.189675
H	1.098317	-0.753883	-2.810215
H	2.401198	-1.927609	-2.797123
H	0.869723	-2.312303	-2.035434
H	5.002554	-0.742400	0.865853
H	1.341088	1.593558	-1.918612
H	-0.084539	2.575839	-2.257458
H	-4.931706	-0.014705	0.091972
H	-4.790257	-1.183811	1.425679
H	-5.370540	-1.714055	-0.165183
H	0.017897	4.055819	0.980285
H	-1.142327	2.786040	0.575125
H	-0.815108	4.088543	-0.583044

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	C12	1.321533
O1	C19	1.427337
O2	C18	1.399332
O2	C20	1.410138
O3	C11	1.222640
O4	C12	1.204404
N5	C11	1.355284
N5	C6	1.462074
N5	C7	1.428710
C6	C12	1.521675
C6	H21	1.094108
C6	C10	1.523294
C7	C8	1.394625
C7	C9	1.402715
C8	C13	1.395090
C8	C15	1.497654
C9	C14	1.388624
C9	C16	1.500119
C10	H24	1.089543
C10	H22	1.090138
C10	H23	1.088880
C11	C18	1.525257
C13	H25	1.083761
C13	C17	1.382050
C14	C17	1.387489
C14	H26	1.083104
C15	H27	1.090788
C15	H29	1.091565
C15	H28	1.085644
C16	H31	1.089223
C16	H30	1.091930
C16	H32	1.092285
C17	H33	1.082600
C18	H34	1.092597
C18	H35	1.096782
C19	H38	1.086483
C19	H37	1.090070
C19	H36	1.090092
C20	H39	1.089217
C20	H40	1.095378
C20	H41	1.096493

Solvation input


CPCM Dielectric	-0.02764635Eh
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	-940.01081554	Eh
Nuclear Repulsion	1732.93151847	Eh
Electronic Energy	-2672.94233402	Eh
One Electron Energy	-4724.80763825	Eh
Two Electron Energy	2051.86530423	Eh
Potential Energy	-1875.92326512	Eh
Kinetic Energy	935.91244957	Eh
Virial Ratio	2.00437901
Dispersion correction	-0.024513167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.67228	0.05696	0.72924
y	-1.08745	-0.11427	-1.20172
z	2.82253	-2.67434	0.14820
μ [Debye]			3.59274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.01081554	Eh
Final Single Point Energy	-940.03532871
CPCM Dielectric	-0.02764635	Eh
Nuclear Repulsion	1732.93151847	Eh
Dispersion correction	-0.024513167	Eh

Report data

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