Spirotetramat_CONF125_octanol

Title:	Spirotetramat_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346855
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_CONF125_octanol
O	5.781472	0.296768	-0.183011
O	-0.264529	1.066763	1.135213
O	-0.140536	-3.096364	-1.106487
O	-0.781992	2.133828	-0.720701
O	-1.248155	3.029007	1.287830
N	1.464461	-1.554418	-0.535747
C	1.561805	-0.254578	0.095076
C	2.394704	-0.309221	1.385133
C	2.148902	0.794353	-0.861281
C	3.873603	-0.549526	1.099577
C	3.628122	0.546241	-1.134224
C	4.429136	0.515163	0.157728
C	0.110376	-0.016036	0.398113
C	-0.675927	-1.018745	0.015418
C	0.206686	-2.034184	-0.616511
C	-2.129034	-1.168836	0.178752
C	6.696676	0.551014	0.853998
C	-2.645301	-2.072897	1.116203
C	-2.988711	-0.398294	-0.598539
C	-0.815684	2.161001	0.586849
C	-4.371272	-0.485974	-0.469154
C	-4.028194	-2.164061	1.235081
C	-1.747336	-2.911145	1.975777
C	-4.877558	-1.387310	0.460553
C	-5.275870	0.389892	-1.283314
C	-1.384130	3.237139	-1.431182
C	-1.168065	3.001586	-2.902053
H	2.001702	-1.090381	2.039493
H	2.280021	0.640366	1.914952
H	2.032146	1.784435	-0.412569
H	1.584961	0.793795	-1.795639
H	4.411311	-0.548020	2.050536
H	4.024166	-1.540265	0.656929
H	3.765283	-0.398188	-1.672142
H	4.005443	1.336309	-1.787678
H	4.329096	1.496221	0.651796
H	2.260502	-2.046029	-0.913327
H	7.700211	0.495952	0.430723
H	6.563688	1.551076	1.284791
H	6.637888	-0.177668	1.669718
H	-2.569961	0.277015	-1.334695
H	-4.451703	-2.856009	1.953633
H	-0.988817	-2.309153	2.479761
H	-2.317980	-3.432985	2.743352
H	-1.220598	-3.668506	1.392339
H	-5.949767	-1.485930	0.585774
H	-6.239919	-0.085274	-1.465100
H	-5.473827	1.334016	-0.770178
H	-4.835076	0.635959	-2.249720
H	-0.918338	4.169745	-1.109238
H	-2.447026	3.277398	-1.187205
H	-1.623012	2.068564	-3.235663
H	-0.108445	2.986849	-3.158191
H	-1.632308	3.815327	-3.459182

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	1.411599
O1	C17	1.406281
O2	C13	1.362470
O2	C20	1.342323
O3	C15	1.220191
O4	C20	1.308266
O4	C26	1.443831
O5	C20	1.196595
N6	C7	1.448101
N6	C15	1.348590
N6	H37	1.008925
C7	C13	1.501792
C7	C8	1.536540
C7	C9	1.536085
C8	C10	1.525264
C8	H28	1.092176
C8	H29	1.093424
C9	C11	1.524516
C9	H30	1.093269
C9	H31	1.091354
C10	H33	1.095523
C10	H32	1.092454
C10	C12	1.526191
C11	C12	1.520437
C11	H35	1.092511
C11	H34	1.095498
C12	H36	1.102990
C13	C14	1.330471
C14	C16	1.469941
C14	C15	1.486424
C16	C18	1.400954
C16	C19	1.391747
C17	H39	1.096992
C17	H38	1.090539
C17	H40	1.095369
C18	C23	1.499289
C18	C22	1.390984
C19	C21	1.391367
C19	H41	1.083199
C21	C24	1.390355
C21	C25	1.499432
C22	H42	1.083729
C22	C24	1.387319
C23	H43	1.091671
C23	H45	1.091535
C23	H44	1.089552
C24	H46	1.083992
C25	H47	1.090055
C25	H48	1.092642
C25	H49	1.090316
C26	C27	1.505201
C26	H50	1.091038
C26	H51	1.091281
C27	H52	1.090322
C27	H54	1.089995
C27	H53	1.090238

Solvation input


CPCM Dielectric	-0.04565150Eh
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	-1247.55877349	Eh
Nuclear Repulsion	2650.39192989	Eh
Electronic Energy	-3897.95070338	Eh
One Electron Energy	-6968.00400857	Eh
Two Electron Energy	3070.05330519	Eh
Potential Energy	-2489.62982873	Eh
Kinetic Energy	1242.07105524	Eh
Virial Ratio	2.00441820
Dispersion correction	-0.030670090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.19514	-9.07085	1.12429
y	6.81945	-4.92740	1.89206
z	-4.23402	3.96836	-0.26566
μ [Debye]			5.63482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55877349	Eh
Final Single Point Energy	-1247.58944358
CPCM Dielectric	-0.0456515	Eh
Nuclear Repulsion	2650.39192989	Eh
Dispersion correction	-0.030670090	Eh

Report data

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