metalaxyl_CONF9_gas

Title:	metalaxyl_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380478
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_CONF9_gas
O	-3.357560	-1.334287	-0.125710
O	0.052369	3.241008	-1.469949
O	-1.588199	1.080606	-1.230915
O	-2.347032	-0.143884	1.472291
N	-0.039531	-0.196045	-0.220600
C	-1.010411	-1.285016	-0.189648
C	1.327968	-0.417078	0.109435
C	1.801490	-0.085087	1.381603
C	2.170056	-0.980285	-0.857193
C	-0.503301	-2.498862	0.581124
C	-0.456812	0.961214	-0.816190
C	-2.297835	-0.811777	0.477206
C	3.141869	-0.328916	1.669568
C	3.501105	-1.207375	-0.531826
C	0.919438	0.550809	2.414147
C	1.651300	-1.339883	-2.219108
C	3.985303	-0.884813	0.725296
C	0.580600	2.077752	-0.938460
C	-4.628000	-1.001791	0.415564
C	-0.721869	3.988865	-0.568221
H	-1.254256	-1.590312	-1.211859
H	-1.275888	-3.267586	0.587041
H	0.383880	-2.930684	0.120739
H	-0.262470	-2.250281	1.613924
H	3.523744	-0.079114	2.651775
H	4.162833	-1.642012	-1.270711
H	0.871485	1.633992	2.272400
H	-0.105592	0.189818	2.376945
H	1.312805	0.379178	3.415578
H	0.932068	-2.160524	-2.177591
H	1.147222	-0.504338	-2.706894
H	2.463323	-1.657372	-2.871334
H	5.023733	-1.068407	0.968094
H	1.058121	2.249224	0.037937
H	1.379540	1.744537	-1.609029
H	-4.806235	0.072498	0.371393
H	-4.727146	-1.332217	1.450066
H	-5.360196	-1.515665	-0.201320
H	-1.633283	3.471810	-0.258782
H	-1.005310	4.911032	-1.073414
H	-0.151213	4.255101	0.331890

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	1.326477
O1	C19	1.420404
O2	C18	1.383717
O2	C20	1.404225
O3	C11	1.210904
O4	C12	1.199456
N5	C11	1.366784
N5	C6	1.459255
N5	C7	1.424020
C6	C12	1.525159
C6	H21	1.094341
C6	C10	1.524688
C7	C8	1.397445
C7	C9	1.400244
C8	C13	1.392477
C8	C15	1.499509
C9	C14	1.388929
C9	C16	1.501077
C10	H24	1.089251
C10	H22	1.089891
C10	H23	1.088813
C11	C18	1.528997
C13	H25	1.083033
C13	C17	1.382770
C14	C17	1.385225
C14	H26	1.082933
C15	H29	1.089522
C15	H27	1.093470
C15	H28	1.087375
C16	H32	1.088843
C16	H31	1.090947
C16	H30	1.092003
C17	H33	1.082125
C18	H35	1.094989
C18	H34	1.100355
C19	H38	1.086611
C19	H37	1.090507
C19	H36	1.089870
C20	H39	1.092600
C20	H40	1.089014
C20	H41	1.098512

Total SCF energy

	Value	Units
Total Energy	-939.99346801	Eh
Nuclear Repulsion	1706.58481712	Eh
Electronic Energy	-2646.57828513	Eh
One Electron Energy	-4670.97586597	Eh
Two Electron Energy	2024.39758084	Eh
Potential Energy	-1875.93900135	Eh
Kinetic Energy	935.94553333	Eh
Virial Ratio	2.00432497
Dispersion correction	-0.022867895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.54173	-0.80256	0.73917
y	-1.15719	0.14178	-1.01542
z	2.76722	-2.34309	0.42413
μ [Debye]			3.36952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.99346801	Eh
Final Single Point Energy	-940.01633591
Nuclear Repulsion	1706.58481712	Eh
Dispersion correction	-0.022867895	Eh

Report data

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