Mepronil_0b

Title:	Mepronil_0b
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285265
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C17H20NO2
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

40
Mepronil_0b
C	-5.370376	-0.889810	-1.357176
C	-4.256322	-0.001025	-0.847639
C	-4.753240	1.361971	-0.400225
O	-3.667895	-0.705786	0.260263
C	-2.443575	-0.404764	0.700257
C	-2.013011	-1.105800	1.833708
C	-0.763958	-0.883723	2.367483
C	0.103341	0.041129	1.794036
C	-0.326740	0.709381	0.669201
N	0.532149	1.683205	0.045615
C	1.742227	1.493804	-0.392097
O	2.356293	2.586155	-0.770311
C	2.392422	0.186072	-0.506973
C	1.697913	-0.828272	-1.171322
C	2.294522	-2.055110	-1.367887
C	3.573900	-2.274954	-0.876278
C	4.249842	-1.273900	-0.199571
C	3.686333	-0.018090	-0.004570
C	4.455558	1.031347	0.756588
C	-1.582916	0.517874	0.108675
H	-5.855039	-0.425534	-2.215607
H	-6.118647	-1.042106	-0.579374
H	-4.983520	-1.861280	-1.660802
H	-3.498035	0.101329	-1.631396
H	-5.526074	1.244725	0.359473
H	-5.182307	1.899003	-1.246060
H	-3.956089	1.975066	0.020660
H	-2.693210	-1.818794	2.279347
H	-0.456393	-1.427053	3.250787
H	1.077947	0.234530	2.220485
H	0.179686	2.629719	-0.031553
H	0.697187	-0.646312	-1.540711
H	1.764923	-2.837159	-1.893904
H	4.046784	-3.238520	-1.014284
H	5.238244	-1.470178	0.196378
H	5.141186	0.556398	1.454990
H	3.812316	1.696866	1.331927
H	5.068491	1.645681	0.091848
H	-1.868245	1.076647	-0.770973
H	3.204407	2.385027	-1.179871

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.513500
C1	H22	1.089991
C1	H21	1.089658
C1	H23	1.088853
C2	C3	1.518178
C2	O4	1.438882
C2	H24	1.095331
C3	H27	1.090174
C3	H25	1.090028
C3	H26	1.089926
O4	C5	1.335353
C5	C6	1.400553
C5	C20	1.393544
C6	C7	1.376360
C6	H28	1.081492
C7	C8	1.391546
C7	H29	1.081679
C8	C9	1.377238
C8	H30	1.081258
C9	N10	1.440445
C9	C20	1.388828
N10	C11	1.300674
N10	H31	1.012953
C11	C13	1.464962
C11	O12	1.308951
O12	H40	0.963062
C13	C18	1.402960
C13	C14	1.397353
C14	C15	1.378300
C14	H32	1.082132
C15	C16	1.388099
C15	H33	1.081096
C16	C17	1.384536
C16	H34	1.082185
C17	C18	1.390189
C17	H35	1.082700
C18	C19	1.507444
C19	H38	1.093148
C19	H37	1.089812
C19	H36	1.087855
C20	H39	1.080472

Total SCF energy

	Value	Units
Total Energy	-864.90772488	Eh
Nuclear Repulsion	1499.27936761	Eh
Electronic Energy	-2364.18709250	Eh
One Electron Energy	-4130.87409124	Eh
Two Electron Energy	1766.68699875	Eh
Potential Energy	-1725.28766961	Eh
Kinetic Energy	860.37994472	Eh
Virial Ratio	2.00526254
Dispersion correction	-0.018374649	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.91844	12.03207	2.11363
y	0.56409	0.51039	1.07448
z	-2.62930	1.95313	-0.67617
μ [Debye]			6.26704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-864.90772488	Eh
Nuclear Repulsion	1499.27936761	Eh
Zero point vibrational energy	0.3410545	Eh
Dispersion correction	-0.018374649	Eh

Report data

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