Imiprothrin_RR_CONF61_water

Title:	Imiprothrin_RR_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460699
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF61_water
O	0.430372	1.556500	1.629884
O	0.139235	-0.644094	1.349298
O	2.087693	2.688717	-0.649456
O	3.136979	-1.193545	1.495159
N	2.516528	0.911315	0.739074
N	3.606231	-0.446873	-0.628971
C	-2.074900	0.717872	-0.540348
C	-2.663544	-0.178975	0.509925
C	-1.667500	0.867041	0.920504
C	-2.919253	1.832832	-1.102999
C	-1.101550	0.140096	-1.538963
C	-4.077299	-0.053976	0.953293
C	-0.307514	0.477113	1.324859
C	-5.108779	-0.668729	0.369321
C	-6.507346	-0.509063	0.881265
C	-4.967065	-1.550264	-0.832532
C	1.809858	1.371816	1.899770
C	2.535280	1.583887	-0.455166
C	3.089472	-0.359905	0.618995
C	3.194088	0.668175	-1.448065
C	3.941721	-1.726810	-1.210073
C	2.762616	-2.441084	-1.695259
C	1.777260	-3.005583	-2.088166
H	-2.271419	-1.192547	0.494598
H	-2.048521	1.758135	1.408813
H	-3.586532	2.268235	-0.359963
H	-2.288301	2.632779	-1.494737
H	-3.535155	1.464859	-1.926452
H	-1.637391	-0.164806	-2.439838
H	-0.360080	0.884805	-1.838060
H	-0.570759	-0.735917	-1.168431
H	-4.270693	0.581035	1.813081
H	-6.932634	-1.473839	1.169194
H	-6.557007	0.153094	1.745384
H	-7.162468	-0.104018	0.105826
H	-5.340574	-2.555779	-0.622332
H	-5.568894	-1.167269	-1.660559
H	-3.939749	-1.640841	-1.181808
H	2.174788	2.351195	2.196994
H	1.977365	0.670903	2.715960
H	2.468043	0.377086	-2.213719
H	4.036991	1.156510	-1.938966
H	4.471793	-2.328652	-0.472114
H	4.639523	-1.561047	-2.030869
H	0.916357	-3.529091	-2.440201

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	C13	1.342607
O1	C17	1.417719
O2	C13	1.207181
O3	C18	1.207780
O4	C19	1.210321
N5	C17	1.434803
N5	C18	1.370735
N5	C19	1.399530
N6	C21	1.445155
N6	C19	1.353522
N6	C20	1.443644
C7	C11	1.509459
C7	C10	1.507529
C7	C9	1.523914
C7	C8	1.501303
C8	C12	1.486911
C8	H24	1.086888
C8	C9	1.501609
C9	H25	1.085206
C9	C13	1.471431
C10	H26	1.089468
C10	H27	1.091547
C10	H28	1.092160
C11	H31	1.089235
C11	H29	1.091635
C11	H30	1.092624
C12	H32	1.086221
C12	C14	1.335251
C14	C15	1.497855
C14	C16	1.497210
C15	H35	1.092956
C15	H33	1.092962
C15	H34	1.089780
C16	H38	1.088842
C16	H37	1.092937
C16	H36	1.093048
C17	H40	1.088808
C17	H39	1.086600
C18	C20	1.502799
C20	H42	1.090844
C20	H41	1.094578
C21	H43	1.089850
C21	H44	1.090005
C21	C22	1.461465
C22	C23	1.201649
C23	H45	1.067307

Solvation input


CPCM Dielectric	-0.05505699Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1071.53894325	Eh
Nuclear Repulsion	2004.84671676	Eh
Electronic Energy	-3076.38566001	Eh
One Electron Energy	-5442.72893160	Eh
Two Electron Energy	2366.34327158	Eh
Potential Energy	-2138.40650700	Eh
Kinetic Energy	1066.86756375	Eh
Virial Ratio	2.00437859
Dispersion correction	-0.024182268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.76909	32.74854	-0.02055
y	-2.55581	2.94455	0.38874
z	-10.18773	8.38312	-1.80461
μ [Debye]			4.69246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.53894325	Eh
Final Single Point Energy	-1071.56312552
CPCM Dielectric	-0.05505699	Eh
Nuclear Repulsion	2004.84671676	Eh
Dispersion correction	-0.024182268	Eh

Report data

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