metalaxyl_CONF19_water

Title:	metalaxyl_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380462
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_CONF19_water
O	-3.304881	-1.325100	0.302081
O	-0.190593	3.423559	-0.462946
O	-1.683421	1.374497	0.476073
O	-2.171969	-0.742346	-1.526054
N	-0.023056	-0.123227	0.243140
C	-0.943823	-1.228681	0.491561
C	1.376057	-0.395356	0.207908
C	2.164371	-0.148448	1.336843
C	1.928530	-0.920837	-0.970006
C	-1.185539	-1.483524	1.970471
C	-0.507407	1.138283	0.243815
C	-2.197708	-1.037495	-0.356942
C	3.524496	-0.449870	1.268748
C	3.286145	-1.211555	-0.992743
C	1.637534	0.448761	2.609880
C	1.090970	-1.150121	-2.190698
C	4.080816	-0.981508	0.121101
C	0.477094	2.255625	-0.083636
C	-4.536863	-1.244851	-0.417191
C	-0.699044	3.367734	-1.780025
H	-0.466918	-2.122659	0.076730
H	-1.786899	-2.379384	2.114092
H	-0.233141	-1.661585	2.468257
H	-1.682000	-0.649212	2.463057
H	4.148882	-0.260979	2.133549
H	3.728517	-1.613164	-1.895850
H	1.884041	-0.187279	3.460439
H	2.100663	1.418850	2.797283
H	0.561284	0.596041	2.619518
H	0.462299	-2.037211	-2.091844
H	0.424677	-0.313169	-2.396103
H	1.724896	-1.300368	-3.063110
H	5.138025	-1.209796	0.087480
H	1.060879	2.488718	0.811777
H	1.192101	1.931016	-0.850651
H	-4.559172	-1.947395	-1.249522
H	-4.715011	-0.235859	-0.787950
H	-5.314170	-1.506991	0.294271
H	-1.178093	4.322928	-1.989090
H	-1.443929	2.577626	-1.915561
H	0.099706	3.214463	-2.514032

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	1.428836
O1	C12	1.320174
O2	C20	1.412918
O2	C18	1.397767
O3	C11	1.221781
O4	C12	1.206067
N5	C11	1.351297
N5	C6	1.459984
N5	C7	1.425767
C6	C10	1.520048
C6	C12	1.526020
C6	H21	1.094861
C7	C9	1.403153
C7	C8	1.398891
C8	C15	1.501612
C8	C13	1.394787
C9	C14	1.388579
C9	C16	1.498054
C10	H22	1.088497
C10	H23	1.089293
C10	H24	1.088665
C11	C18	1.524769
C13	C17	1.381747
C13	H25	1.083244
C14	H26	1.082860
C14	C17	1.387470
C15	H27	1.090304
C15	H29	1.086323
C15	H28	1.091183
C16	H31	1.089324
C16	H32	1.088825
C16	H30	1.091755
C17	H33	1.082098
C18	H35	1.097688
C18	H34	1.094030
C19	H38	1.085865
C19	H36	1.089422
C19	H37	1.089616
C20	H41	1.095564
C20	H39	1.088849
C20	H40	1.094301

Solvation input


CPCM Dielectric	-0.03928110Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-940.00567583	Eh
Nuclear Repulsion	1709.33823921	Eh
Electronic Energy	-2649.34391504	Eh
One Electron Energy	-4677.49933593	Eh
Two Electron Energy	2028.15542089	Eh
Potential Energy	-1875.91362248	Eh
Kinetic Energy	935.90794665	Eh
Virial Ratio	2.00437835
Dispersion correction	-0.022994295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.15950	0.33883	1.49832
y	-1.10305	-0.65861	-1.76166
z	0.36963	-0.03287	0.33676
μ [Debye]			5.94032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-940.00567583	Eh
Final Single Point Energy	-940.02867012
CPCM Dielectric	-0.0392811	Eh
Nuclear Repulsion	1709.33823921	Eh
Dispersion correction	-0.022994295	Eh

Report data

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