Spirotetramat_CONF53_water

Title:	Spirotetramat_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346823
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_CONF53_water
O	5.939206	-0.006006	0.260352
O	-0.178118	1.065388	0.849268
O	0.012955	-3.247535	-1.080501
O	-1.204110	2.938094	0.891160
O	-0.629782	2.081593	-1.112846
N	1.612449	-1.701149	-0.502197
C	1.696131	-0.374009	0.074762
C	2.417551	-0.391197	1.430605
C	2.386808	0.618036	-0.871217
C	3.905950	-0.679915	1.276117
C	3.875075	0.318662	-1.016378
C	4.566105	0.322770	0.342856
C	0.235203	-0.083399	0.239615
C	-0.547596	-1.083680	-0.153717
C	0.353796	-2.156351	-0.641504
C	-2.012993	-1.189493	-0.096500
C	6.743059	1.001179	-0.310882
C	-2.618690	-1.986729	0.880857
C	-2.793920	-0.477534	-1.004557
C	-0.683345	2.050857	0.085659
C	-4.182811	-0.521619	-0.966971
C	-4.010162	-2.032727	0.910044
C	-1.806848	-2.759200	1.876948
C	-4.779796	-1.313638	0.009680
C	-5.012652	0.268157	-1.934343
C	-1.916237	4.046677	0.296027
C	-3.305487	3.644917	-0.134851
H	1.950528	-1.131342	2.083066
H	2.287468	0.584126	1.906253
H	2.261938	1.627226	-0.469236
H	1.898433	0.597406	-1.846394
H	4.377391	-0.639775	2.260491
H	4.061016	-1.693982	0.892674
H	4.025607	-0.653199	-1.498206
H	4.313098	1.068584	-1.678355
H	4.458538	1.328845	0.780519
H	2.426037	-2.248395	-0.740443
H	6.583099	1.972879	0.170228
H	7.784668	0.716455	-0.164627
H	6.575614	1.124274	-1.385154
H	-2.306645	0.121043	-1.763625
H	-4.500799	-2.639949	1.661141
H	-1.064942	-2.130194	2.371472
H	-2.443615	-3.191171	2.647803
H	-1.265673	-3.580969	1.404973
H	-5.860411	-1.370828	0.068078
H	-5.696875	-0.374948	-2.489002
H	-5.623578	1.010754	-1.418447
H	-4.391771	0.794554	-2.657636
H	-1.335478	4.459670	-0.528586
H	-1.954506	4.791563	1.087138
H	-3.879989	3.244467	0.699816
H	-3.297205	2.908091	-0.938117
H	-3.825883	4.529221	-0.502890

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	1.414322
O1	C17	1.409578
O2	C13	1.364633
O2	C20	1.345177
O3	C15	1.224571
O4	C26	1.445775
O4	C20	1.306605
O5	C20	1.200095
N6	C7	1.449546
N6	C15	1.345668
N6	H37	1.009042
C7	C13	1.498646
C7	C8	1.535921
C7	C9	1.534948
C8	C10	1.523994
C8	H28	1.091618
C8	H29	1.092894
C9	C11	1.525003
C9	H30	1.093456
C9	H31	1.090828
C10	H33	1.095174
C10	H32	1.092181
C10	C12	1.520578
C11	H35	1.091998
C11	C12	1.524814
C11	H34	1.095140
C12	H36	1.102409
C13	C14	1.329679
C14	C15	1.483599
C14	C16	1.470326
C16	C18	1.399171
C16	C19	1.393305
C17	H39	1.089682
C17	H40	1.094189
C17	H38	1.096018
C18	C23	1.499332
C18	C22	1.392538
C19	H41	1.082550
C19	C21	1.390099
C21	C24	1.391953
C21	C25	1.499397
C22	H42	1.083324
C22	C24	1.385670
C23	H43	1.091159
C23	H45	1.091300
C23	H44	1.089169
C24	H46	1.083702
C25	H49	1.088917
C25	H48	1.091251
C25	H47	1.090592
C26	C27	1.509001
C26	H51	1.087279
C26	H50	1.089877
C27	H54	1.090073
C27	H52	1.089533
C27	H53	1.090054

Solvation input


CPCM Dielectric	-0.05215074Eh
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	-1247.55274674	Eh
Nuclear Repulsion	2636.94005576	Eh
Electronic Energy	-3884.49280250	Eh
One Electron Energy	-6942.15986870	Eh
Two Electron Energy	3057.66706619	Eh
Potential Energy	-2489.63421341	Eh
Kinetic Energy	1242.08146667	Eh
Virial Ratio	2.00440493
Dispersion correction	-0.030345595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.19454	-4.76019	0.43435
y	10.60255	-7.30225	3.30030
z	0.40287	0.66108	1.06395
μ [Debye]			8.88271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.55274674	Eh
Final Single Point Energy	-1247.58309233
CPCM Dielectric	-0.05215074	Eh
Nuclear Repulsion	2636.94005576	Eh
Dispersion correction	-0.030345595	Eh

Report data

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