metalaxyl_CONF70_octanol

Title:	metalaxyl_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380467
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_CONF70_octanol
O	-2.585135	0.046585	0.757438
O	-0.044318	3.135773	-1.740284
O	-1.531356	0.894829	-1.853189
O	-2.574067	-2.090327	1.380334
N	-0.167553	-0.274086	-0.472782
C	-1.109350	-1.395290	-0.408335
C	1.150691	-0.420360	0.058002
C	1.383426	-0.183178	1.419511
C	2.188183	-0.813128	-0.795518
C	-0.431497	-2.746339	-0.271027
C	-0.501765	0.820469	-1.211321
C	-2.155178	-1.197808	0.686590
C	2.671747	-0.351738	1.913342
C	3.466276	-0.966728	-0.262216
C	0.289484	0.250272	2.348330
C	1.995842	-1.065585	-2.263191
C	3.708214	-0.743490	1.080332
C	0.498355	1.976114	-1.192874
C	-3.569564	0.348736	1.744709
C	-0.921286	3.816806	-0.872659
H	-1.671428	-1.396969	-1.348727
H	0.267486	-2.910546	-1.087795
H	0.104443	-2.864266	0.668943
H	-1.179024	-3.534048	-0.329952
H	2.864849	-0.168321	2.963235
H	4.277338	-1.269824	-0.913842
H	-0.362287	1.002146	1.904908
H	-0.333110	-0.592140	2.658243
H	0.709494	0.674473	3.259400
H	2.545303	-0.332174	-2.857152
H	2.389253	-2.045177	-2.537407
H	0.957840	-1.031776	-2.585592
H	4.706359	-0.869056	1.480099
H	0.871729	2.144683	-0.173592
H	1.368196	1.707774	-1.800208
H	-3.203201	0.152781	2.752390
H	-4.487130	-0.215487	1.580541
H	-3.778950	1.409014	1.642498
H	-1.817268	3.239049	-0.629076
H	-1.236645	4.730969	-1.374767
H	-0.428749	4.095758	0.065794

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	1.318483
O1	C19	1.426569
O2	C18	1.392466
O2	C20	1.409132
O3	C11	1.215558
O4	C12	1.205545
N5	C6	1.465685
N5	C11	1.362053
N5	C7	1.428599
C6	C12	1.526963
C6	C10	1.517785
C6	H21	1.095569
C7	C8	1.401473
C7	C9	1.399697
C8	C13	1.389983
C8	C15	1.499097
C9	C14	1.393386
C9	C16	1.501597
C10	H24	1.087545
C10	H23	1.088431
C10	H22	1.087498
C11	C18	1.528429
C13	H25	1.083146
C13	C17	1.386232
C14	C17	1.382318
C14	H26	1.083654
C15	H29	1.089221
C15	H27	1.089377
C15	H28	1.092395
C16	H31	1.090673
C16	H32	1.087444
C16	H30	1.092057
C17	H33	1.082531
C18	H35	1.094296
C18	H34	1.098526
C19	H36	1.089973
C19	H38	1.085578
C19	H37	1.089599
C20	H39	1.093581
C20	H40	1.089614
C20	H41	1.095948

Solvation input


CPCM Dielectric	-0.03189403Eh
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	-940.00947240	Eh
Nuclear Repulsion	1721.67531101	Eh
Electronic Energy	-2661.68478341	Eh
One Electron Energy	-4701.32632762	Eh
Two Electron Energy	2039.64154421	Eh
Potential Energy	-1875.91449120	Eh
Kinetic Energy	935.90501880	Eh
Virial Ratio	2.00438555
Dispersion correction	-0.023969809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.54991	-1.10196	1.44795
y	1.99082	-1.90429	0.08654
z	3.30852	-2.02714	1.28138
μ [Debye]			4.91954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.0094724	Eh
Final Single Point Energy	-940.03344221
CPCM Dielectric	-0.03189403	Eh
Nuclear Repulsion	1721.67531101	Eh
Dispersion correction	-0.023969809	Eh

Report data

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