Imiprothrin_RR_CONF15_water

Title:	Imiprothrin_RR_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411717
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF15_water
O	0.330280	1.906329	0.962850
O	0.152664	-0.148071	1.830086
O	3.252878	-0.390155	2.117202
O	2.005931	1.999427	-1.558597
N	2.482034	1.054013	0.496703
N	3.365865	0.152084	-1.321363
C	-2.059896	0.263062	-0.598963
C	-2.585653	-0.362282	0.669349
C	-1.731671	0.872980	0.748665
C	-2.992504	1.042919	-1.491432
C	-0.980085	-0.464256	-1.361344
C	-4.013482	-0.287040	1.038514
C	-0.347900	0.788247	1.256906
C	-4.800535	-1.309714	1.388596
C	-6.244373	-1.084270	1.724821
C	-4.359572	-2.739346	1.469158
C	1.708188	1.965088	1.288845
C	3.138257	-0.057594	0.963180
C	2.558897	1.148741	-0.895407
C	3.690563	-0.756315	-0.248004
C	3.418174	-0.258663	-2.705063
C	2.356761	-1.200242	-3.055639
C	1.484247	-1.977810	-3.333398
H	-2.078320	-1.280770	0.945028
H	-2.225929	1.816800	0.959266
H	-2.427752	1.730707	-2.123359
H	-3.543045	0.367947	-2.149724
H	-3.719844	1.631958	-0.934565
H	-0.361985	0.240264	-1.920898
H	-0.323441	-1.053851	-0.721554
H	-1.428024	-1.149768	-2.083310
H	-4.459719	0.703122	1.013567
H	-6.533412	-0.038358	1.623383
H	-6.894021	-1.677863	1.076376
H	-6.462899	-1.398189	2.748823
H	-4.880102	-3.341393	0.719531
H	-3.291246	-2.881063	1.319206
H	-4.619645	-3.167893	2.439968
H	2.006631	2.989075	1.081449
H	1.889351	1.751723	2.341301
H	4.765014	-0.919675	-0.152230
H	3.202076	-1.728930	-0.363934
H	4.391423	-0.713066	-2.894820
H	3.361812	0.624265	-3.341431
H	0.709237	-2.668845	-3.579456

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	C17	1.417165
O1	C13	1.340337
O2	C13	1.206562
O3	C18	1.206442
O4	C19	1.212130
N5	C18	1.372552
N5	C19	1.397445
N5	C17	1.434010
N6	C19	1.351281
N6	C21	1.444325
N6	C20	1.443162
C7	C8	1.508672
C7	C9	1.515201
C7	C10	1.508123
C7	C11	1.508711
C8	C9	1.503811
C8	C12	1.476699
C8	H24	1.084899
C9	H25	1.086020
C9	C13	1.476588
C10	H26	1.091480
C10	H28	1.089078
C10	H27	1.091802
C11	H29	1.091557
C11	H31	1.091701
C11	H30	1.090016
C12	H32	1.086357
C12	C14	1.337113
C14	C16	1.498261
C14	C15	1.499513
C15	H35	1.093105
C15	H34	1.093104
C15	H33	1.089846
C16	H37	1.088067
C16	H38	1.092594
C16	H36	1.093322
C17	H40	1.089040
C17	H39	1.086568
C18	C20	1.503403
C20	H41	1.091011
C20	H42	1.094550
C21	C22	1.461531
C21	H43	1.090735
C21	H44	1.089818
C22	C23	1.201267
C23	H45	1.067106

Solvation input


CPCM Dielectric	-0.05401636Eh
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	-1071.54066125	Eh
Nuclear Repulsion	2000.19271904	Eh
Electronic Energy	-3071.73338029	Eh
One Electron Energy	-5433.29759355	Eh
Two Electron Energy	2361.56421326	Eh
Potential Energy	-2138.40841502	Eh
Kinetic Energy	1066.86775377	Eh
Virial Ratio	2.00438003
Dispersion correction	-0.023823071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.72768	31.03517	0.30748
y	-9.96552	9.49920	-0.46631
z	-3.72551	2.21199	-1.51351
μ [Debye]			4.10067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54066125	Eh
Final Single Point Energy	-1071.56448432
CPCM Dielectric	-0.05401636	Eh
Nuclear Repulsion	2000.19271904	Eh
Dispersion correction	-0.023823071	Eh

Report data

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