Phenothrin_RS_CONF72_water

Title:	Phenothrin_RS_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462455
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF72_water
O	-1.725654	1.042958	-0.524828
O	-3.855668	1.609008	-0.218659
O	3.258129	0.799038	0.078209
C	-2.569266	-1.857139	-0.757522
C	-2.432452	-1.623549	0.706422
C	-3.297739	-0.678727	-0.135137
C	-3.480835	-2.982824	-1.190239
C	-1.392870	-1.681316	-1.686273
C	-1.158902	-1.200829	1.341782
C	-2.996913	0.753187	-0.297841
C	-1.075418	-0.497207	2.474127
C	0.246770	-0.151691	3.085467
C	-2.272438	0.012489	3.215364
C	-1.351529	2.416226	-0.617247
C	0.133051	2.496797	-0.824319
C	0.998020	1.556178	-0.277003
C	0.652513	3.574578	-1.535533
C	2.367473	1.690709	-0.466840
C	2.023110	3.711214	-1.691589
C	2.891914	2.764647	-1.168870
C	2.983982	-0.545664	0.025875
C	3.328959	-1.306486	1.134015
C	2.433163	-1.142879	-1.101347
C	3.113513	-2.677459	1.114436
C	2.215574	-2.513406	-1.103036
C	2.548962	-3.285915	0.001888
H	-3.048338	-2.264998	1.331580
H	-4.363948	-0.826609	-0.009858
H	-4.330198	-3.100797	-0.516692
H	-2.936327	-3.928834	-1.207863
H	-3.871874	-2.805998	-2.193827
H	-0.894967	-2.644481	-1.814880
H	-0.644209	-0.976558	-1.336426
H	-1.726224	-1.354106	-2.672618
H	-0.236552	-1.526827	0.866481
H	0.306060	-0.502533	4.119037
H	0.389305	0.931782	3.118522
H	1.080764	-0.584738	2.533991
H	-2.178496	1.084485	3.405850
H	-2.351580	-0.466862	4.194856
H	-3.209941	-0.153760	2.687732
H	-1.632349	2.939091	0.301321
H	-1.872683	2.899545	-1.446251
H	0.613285	0.721772	0.296629
H	-0.016238	4.307704	-1.969296
H	2.420805	4.552140	-2.243996
H	3.961593	2.857154	-1.305455
H	3.760291	-0.828885	2.004570
H	2.176110	-0.554274	-1.972872
H	3.380430	-3.268242	1.980820
H	1.784468	-2.977296	-1.980524
H	2.376347	-4.353667	-0.007766

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	C14	1.426315
O1	C10	1.323476
O2	C10	1.214973
O3	C18	1.373107
O3	C21	1.373360
C4	C7	1.511744
C4	C5	1.488763
C4	C8	1.509106
C4	C6	1.518779
C5	C9	1.484690
C5	H27	1.087012
C5	C6	1.532851
C6	H28	1.083681
C6	C10	1.472191
C7	H29	1.090413
C7	H31	1.091498
C7	H30	1.091666
C8	H33	1.086080
C8	H32	1.091849
C8	H34	1.091360
C9	H35	1.087619
C9	C11	1.335761
C11	C13	1.497357
C11	C12	1.497097
C12	H36	1.093102
C12	H37	1.093308
C12	H38	1.089588
C13	H39	1.092834
C13	H41	1.088552
C13	H40	1.093364
C14	H42	1.093625
C14	H43	1.091992
C14	C15	1.501116
C15	C17	1.391861
C15	C16	1.390140
C16	C18	1.389078
C16	H44	1.083193
C17	H45	1.082983
C17	C19	1.386203
C18	C20	1.386083
C19	H46	1.081883
C19	C20	1.387099
C20	H47	1.082324
C21	C22	1.387744
C21	C23	1.389495
C22	H48	1.082597
C22	C24	1.387936
C23	C25	1.387693
C23	H49	1.082630
C24	H50	1.082077
C24	C26	1.388056
C25	H51	1.082142
C25	C26	1.388803
C26	H52	1.081658

Solvation input


CPCM Dielectric	-0.02977102Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85133860	Eh
Nuclear Repulsion	2403.27873445	Eh
Electronic Energy	-3521.13007305	Eh
One Electron Energy	-6295.63593721	Eh
Two Electron Energy	2774.50586415	Eh
Potential Energy	-2230.65217964	Eh
Kinetic Energy	1112.80084104	Eh
Virial Ratio	2.00453855
Dispersion correction	-0.031788383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.31890	10.90922	0.59033
y	-12.27611	11.34787	-0.92824
z	5.87469	-5.96707	-0.09239
μ [Debye]			2.80596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8513386	Eh
Final Single Point Energy	-1117.88312698
CPCM Dielectric	-0.02977102	Eh
Nuclear Repulsion	2403.27873445	Eh
Dispersion correction	-0.031788383	Eh

Report data

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