metalaxyl_CONF16_octanol

Title:	metalaxyl_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380476
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_CONF16_octanol
O	-3.396496	-1.297054	-0.107860
O	-0.095581	3.403984	-0.960370
O	-1.704940	1.245012	-0.825131
O	-2.387124	-0.355080	1.645082
N	-0.097760	-0.136631	-0.084213
C	-1.048901	-1.244595	-0.161582
C	1.286657	-0.371618	0.170821
C	1.810650	-0.170117	1.448757
C	2.090177	-0.812709	-0.890641
C	-0.513299	-2.520329	0.476161
C	-0.546544	1.078408	-0.483183
C	-2.337430	-0.873538	0.559010
C	3.168839	-0.417927	1.648848
C	3.436745	-1.050868	-0.650564
C	0.982873	0.324166	2.596294
C	1.515863	-1.018992	-2.260043
C	3.974142	-0.854758	0.613861
C	0.453719	2.228990	-0.456761
C	-4.674417	-1.092139	0.494339
C	-0.102830	3.471953	-2.368601
H	-1.288352	-1.449617	-1.208836
H	0.369482	-2.890577	-0.042704
H	-0.262860	-2.379288	1.527251
H	-1.272355	-3.300274	0.411430
H	3.593114	-0.266134	2.634175
H	4.071464	-1.390481	-1.459757
H	1.216326	-0.229625	3.506253
H	1.199582	1.374504	2.805300
H	-0.085525	0.239048	2.418061
H	0.809013	-1.850901	-2.288331
H	0.984985	-0.138463	-2.626308
H	2.301817	-1.244616	-2.978949
H	5.025571	-1.043507	0.788962
H	0.739317	2.416827	0.583217
H	1.376160	1.950058	-0.984063
H	-4.758723	-1.616805	1.446179
H	-5.401690	-1.497800	-0.203474
H	-4.876757	-0.031824	0.646232
H	-0.713437	2.691839	-2.832400
H	0.910535	3.406209	-2.781875
H	-0.520937	4.438281	-2.648637

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	1.321250
O1	C19	1.427486
O2	C20	1.409889
O2	C18	1.391389
O3	C11	1.219248
O4	C12	1.204500
N5	C11	1.355324
N5	C6	1.462272
N5	C7	1.427190
C6	C10	1.523510
C6	H21	1.093669
C6	C12	1.522249
C7	C9	1.402465
C7	C8	1.395812
C8	C15	1.498790
C8	C13	1.395035
C9	C14	1.388381
C9	C16	1.499217
C10	H22	1.088856
C10	H23	1.089680
C10	H24	1.090262
C11	C18	1.524816
C13	H25	1.083476
C13	C17	1.382220
C14	C17	1.387813
C14	H26	1.083051
C15	H27	1.090509
C15	H28	1.092637
C15	H29	1.086502
C16	H30	1.092021
C16	H32	1.088786
C16	H31	1.091473
C17	H33	1.082492
C18	H34	1.094716
C18	H35	1.098521
C19	H36	1.090129
C19	H37	1.086476
C19	H38	1.090083
C20	H41	1.089506
C20	H39	1.093859
C20	H40	1.096370

Solvation input


CPCM Dielectric	-0.03193146Eh
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	-940.01346942	Eh
Nuclear Repulsion	1703.66437766	Eh
Electronic Energy	-2643.67784708	Eh
One Electron Energy	-4666.00597442	Eh
Two Electron Energy	2022.32812735	Eh
Potential Energy	-1875.92271309	Eh
Kinetic Energy	935.90924368	Eh
Virial Ratio	2.00438528
Dispersion correction	-0.022830542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.46107	-1.84320	1.61788
y	-2.82719	1.09167	-1.73551
z	-3.11617	2.41831	-0.69786
μ [Debye]			6.28628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.01346942	Eh
Final Single Point Energy	-940.03629996
CPCM Dielectric	-0.03193146	Eh
Nuclear Repulsion	1703.66437766	Eh
Dispersion correction	-0.022830542	Eh

Report data

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