Imiprothrin_RR_CONF71_octanol

Title:	Imiprothrin_RR_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411741
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_CONF71_octanol
O	0.370096	1.547493	1.536994
O	-0.003191	-0.632070	1.211271
O	2.128886	2.579386	-0.736131
O	3.073832	-1.265704	1.527397
N	2.444829	0.804425	0.684145
N	3.585235	-0.576509	-0.604883
C	-2.196257	0.925375	-0.597070
C	-2.789551	-0.041011	0.392985
C	-1.765056	0.953684	0.860229
C	-3.031466	2.087942	-1.070619
C	-1.245506	0.400921	-1.645065
C	-4.188791	0.082526	0.868708
C	-0.407252	0.502958	1.220574
C	-5.197850	-0.717288	0.513035
C	-6.573973	-0.526823	1.075204
C	-5.056222	-1.857402	-0.448373
C	1.735424	1.304582	1.824787
C	2.555205	1.475359	-0.504165
C	3.041376	-0.463392	0.624302
C	3.292758	0.555658	-1.442779
C	4.213545	-1.777531	-1.089203
C	3.307769	-2.609799	-1.879199
C	2.563566	-3.293421	-2.528128
H	-2.419678	-1.057169	0.295256
H	-2.120507	1.810602	1.424376
H	-3.675401	1.782304	-1.898347
H	-3.672963	2.490892	-0.287511
H	-2.396490	2.900600	-1.429098
H	-1.796580	0.138627	-2.550511
H	-0.509887	1.160809	-1.919731
H	-0.706156	-0.490919	-1.328279
H	-4.396413	0.888891	1.566682
H	-7.298540	-0.321888	0.282518
H	-6.920663	-1.431504	1.582298
H	-6.616852	0.294610	1.790596
H	-4.096407	-1.873477	-0.961736
H	-5.179273	-2.817120	0.061153
H	-5.837358	-1.813647	-1.211444
H	2.136716	2.270416	2.122579
H	1.858709	0.601013	2.647597
H	2.652942	0.295358	-2.291453
H	4.196793	1.034003	-1.826583
H	4.593282	-2.346461	-0.239526
H	5.081676	-1.504652	-1.692863
H	1.909713	-3.905580	-3.108223

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	1.339942
O1	C17	1.416316
O2	C13	1.204840
O3	C18	1.205998
O4	C19	1.208445
N5	C17	1.433345
N5	C18	1.369093
N5	C19	1.402430
N6	C21	1.439372
N6	C19	1.348879
N6	C20	1.438546
C7	C11	1.509064
C7	C10	1.507775
C7	C9	1.520018
C7	C8	1.505360
C8	H24	1.085787
C8	C12	1.483053
C8	C9	1.502440
C9	H25	1.085779
C9	C13	1.475342
C10	H27	1.089562
C10	H28	1.091840
C10	H26	1.092337
C11	H31	1.089326
C11	H29	1.091931
C11	H30	1.092706
C12	C14	1.335817
C12	H32	1.086508
C14	C15	1.498675
C14	C16	1.498073
C15	H34	1.093520
C15	H33	1.093319
C15	H35	1.090127
C16	H37	1.093534
C16	H36	1.088598
C16	H38	1.092870
C17	H40	1.089598
C17	H39	1.087451
C18	C20	1.506928
C20	H42	1.092428
C20	H41	1.094243
C21	H43	1.090794
C21	H44	1.092026
C21	C22	1.461914
C22	C23	1.200952
C23	H45	1.067133

Solvation input


CPCM Dielectric	-0.04471247Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1071.54610644	Eh
Nuclear Repulsion	1975.90248927	Eh
Electronic Energy	-3047.44859572	Eh
One Electron Energy	-5384.70213583	Eh
Two Electron Energy	2337.25354011	Eh
Potential Energy	-2138.41761972	Eh
Kinetic Energy	1066.87151328	Eh
Virial Ratio	2.00438159
Dispersion correction	-0.022633127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.72819	33.01677	0.28857
y	-1.80420	2.16729	0.36309
z	-8.54403	7.07638	-1.46765
μ [Debye]			3.91231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.54610644	Eh
Final Single Point Energy	-1071.56873957
CPCM Dielectric	-0.04471247	Eh
Nuclear Repulsion	1975.90248927	Eh
Dispersion correction	-0.022633127	Eh

Report data

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