Spirotetramat_CONF6_octanol

Title:	Spirotetramat_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346842
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H27NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Spirotetramat_CONF6_octanol
O	5.243462	0.425139	-0.331305
O	0.299194	1.014622	-0.337096
O	-0.178875	-3.678019	-0.006410
O	-0.867928	2.779380	-0.058916
O	-0.846042	1.248779	1.593749
N	1.625160	-2.258435	0.002255
C	1.921858	-0.847331	-0.129030
C	2.703972	-0.344938	1.098230
C	2.713814	-0.590986	-1.423519
C	3.252844	1.069311	0.944227
C	3.255852	0.829935	-1.541521
C	4.080642	1.233161	-0.328208
C	0.516762	-0.314145	-0.179052
C	-0.412416	-1.268076	-0.106446
C	0.310993	-2.560124	-0.025376
C	-1.870670	-1.111271	-0.170281
C	6.231078	0.807309	0.591510
C	-2.693840	-1.512611	0.890095
C	-2.425842	-0.498005	-1.292492
C	-0.530299	1.654441	0.513379
C	-3.794563	-0.280699	-1.409663
C	-4.063022	-1.299894	0.763303
C	-2.135583	-2.115311	2.144441
C	-4.607415	-0.697830	-0.361138
C	-4.371661	0.371387	-2.630813
C	-1.825663	3.617551	0.621425
C	-3.236535	3.109865	0.441400
H	3.536046	-1.037481	1.251799
H	2.073329	-0.419253	1.987047
H	2.090309	-0.838015	-2.284790
H	3.548546	-1.295681	-1.435771
H	2.448095	1.807304	0.922116
H	3.843874	1.317986	1.828758
H	3.865156	0.906182	-2.445261
H	2.443955	1.548820	-1.663525
H	4.372576	2.289437	-0.426140
H	2.347712	-2.961081	-0.038473
H	5.947401	0.622645	1.633411
H	7.124709	0.218296	0.381779
H	6.494118	1.868373	0.497805
H	-1.771071	-0.191652	-2.100971
H	-4.718567	-1.596046	1.573948
H	-1.851133	-3.158434	2.002253
H	-1.247439	-1.583130	2.491019
H	-2.870759	-2.088419	2.948153
H	-5.678801	-0.542150	-0.415364
H	-4.652678	-0.370912	-3.381701
H	-5.269086	0.942609	-2.392746
H	-3.657611	1.048842	-3.099330
H	-1.700813	4.592858	0.155454
H	-1.558292	3.710694	1.675035
H	-3.495760	3.021311	-0.614446
H	-3.925796	3.824566	0.892561
H	-3.398280	2.146514	0.925186

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	C12	1.416001
O1	C17	1.404645
O2	C13	1.355705
O2	C20	1.349346
O3	C15	1.220664
O4	C20	1.306523
O4	C26	1.443139
O5	C20	1.196434
N6	C15	1.348634
N6	H37	1.008688
N6	C7	1.447923
C7	C13	1.503690
C7	C9	1.539029
C7	C8	1.539568
C8	H28	1.093410
C8	H29	1.092350
C8	C10	1.524821
C9	H31	1.092485
C9	H30	1.091590
C9	C11	1.525368
C10	H33	1.092498
C10	H32	1.092128
C10	C12	1.526823
C11	H34	1.092617
C11	H35	1.091264
C11	C12	1.521512
C12	H36	1.100243
C13	C14	1.333652
C14	C15	1.482997
C14	C16	1.468049
C16	C19	1.394155
C16	C18	1.401100
C17	H40	1.097191
C17	H38	1.095505
C17	H39	1.090642
C18	C22	1.391396
C18	C23	1.499427
C19	H41	1.084535
C19	C21	1.390808
C21	C24	1.390730
C21	C25	1.499822
C22	H42	1.083785
C22	C24	1.386799
C23	H44	1.091848
C23	H43	1.090520
C23	H45	1.089569
C24	H46	1.083995
C25	H48	1.090111
C25	H49	1.090101
C25	H47	1.092617
C26	C27	1.510203
C26	H51	1.090989
C26	H50	1.088090
C27	H54	1.090071
C27	H53	1.090607
C27	H52	1.090803

Solvation input


CPCM Dielectric	-0.03994149Eh
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	-1247.55833406	Eh
Nuclear Repulsion	2702.87760014	Eh
Electronic Energy	-3950.43593420	Eh
One Electron Energy	-7074.57739736	Eh
Two Electron Energy	3124.14146316	Eh
Potential Energy	-2489.64273235	Eh
Kinetic Energy	1242.08439829	Eh
Virial Ratio	2.00440706
Dispersion correction	-0.032572753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.01881	-3.07832	0.94049
y	12.81608	-9.58338	3.23270
z	1.12804	-1.18229	-0.05425
μ [Debye]			8.55867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55833406	Eh
Final Single Point Energy	-1247.59090681
CPCM Dielectric	-0.03994149	Eh
Nuclear Repulsion	2702.87760014	Eh
Dispersion correction	-0.032572753	Eh

Report data

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