Phenothrin_RR_CONF33_water

Title:	Phenothrin_RR_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410398
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF33_water
O	0.721797	-2.561533	-0.390843
O	-0.208273	-1.811380	1.507111
O	3.103240	2.101898	0.379994
C	-2.874500	-2.412168	-0.039781
C	-2.573920	-0.945554	-0.093458
C	-1.504074	-1.943769	-0.499932
C	-3.748856	-3.026693	-1.106656
C	-3.054038	-3.064274	1.308995
C	-3.150553	-0.055852	-1.121611
C	-0.296012	-2.088755	0.331235
C	-3.800214	1.092650	-0.902509
C	-4.350080	1.892958	-2.044719
C	-4.055995	1.685109	0.449808
C	2.023340	-2.691358	0.205396
C	2.880853	-1.520873	-0.181737
C	2.596301	-0.255705	0.324755
C	3.939020	-1.684259	-1.067737
C	3.344316	0.836346	-0.088005
C	4.707529	-0.589253	-1.441179
C	4.408435	0.677491	-0.966449
C	1.809856	2.485551	0.647276
C	0.768056	2.215048	-0.232619
C	1.586315	3.203192	1.812223
C	-0.509698	2.658007	0.074960
C	0.304618	3.653478	2.099831
C	-0.748458	3.376483	1.239969
H	-2.410992	-0.496675	0.880666
H	-1.328618	-2.042198	-1.565460
H	-3.593329	-4.105989	-1.151204
H	-3.553987	-2.625909	-2.100334
H	-4.802563	-2.854769	-0.878800
H	-2.535707	-2.545627	2.111917
H	-2.707510	-4.099565	1.293233
H	-4.115470	-3.078962	1.564424
H	-3.039905	-0.382869	-2.151542
H	-4.158542	1.423100	-3.009168
H	-3.915233	2.895678	-2.063662
H	-5.430004	2.028544	-1.943585
H	-3.521539	1.189689	1.258052
H	-5.122620	1.644604	0.687017
H	-3.780079	2.741929	0.465117
H	2.437604	-3.616638	-0.192021
H	1.946579	-2.793177	1.287577
H	1.793114	-0.125931	1.038842
H	4.163793	-2.665771	-1.465755
H	5.534951	-0.718737	-2.126118
H	4.992399	1.535841	-1.273035
H	0.943220	1.664358	-1.148271
H	2.407374	3.408953	2.487096
H	-1.321465	2.442965	-0.608189
H	0.131449	4.214753	3.008609
H	-1.747713	3.720116	1.472047

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	C10	1.334485
O1	C14	1.437487
O2	C10	1.211330
O3	C21	1.375308
O3	C18	1.370680
C4	C5	1.498061
C4	C8	1.508865
C4	C6	1.519607
C4	C7	1.510087
C5	H27	1.084876
C5	C6	1.518626
C5	C9	1.476880
C6	H28	1.084354
C6	C10	1.473524
C7	H30	1.089035
C7	H31	1.091684
C7	H29	1.091354
C8	H33	1.091860
C8	H34	1.091832
C8	H32	1.087357
C9	H35	1.086251
C9	C11	1.337581
C11	C12	1.499163
C11	C13	1.498397
C12	H37	1.093114
C12	H38	1.093091
C12	H36	1.089778
C13	H41	1.092352
C13	H40	1.093434
C13	H39	1.088275
C14	C15	1.501744
C14	H43	1.089667
C14	H42	1.088898
C15	C16	1.392176
C15	C17	1.389751
C16	H44	1.082530
C16	C18	1.386533
C17	H45	1.082731
C17	C19	1.388922
C18	C20	1.388974
C19	H46	1.081913
C19	C20	1.385448
C20	H47	1.082485
C21	C23	1.386391
C21	C22	1.390228
C22	C24	1.386893
C22	H48	1.082756
C23	H49	1.082557
C23	C25	1.388605
C24	C26	1.389410
C24	H50	1.082544
C25	C26	1.387465
C25	H51	1.082079
C26	H52	1.081875

Solvation input


CPCM Dielectric	-0.02905321Eh
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	-1117.85586844	Eh
Nuclear Repulsion	2314.55151467	Eh
Electronic Energy	-3432.40738311	Eh
One Electron Energy	-6118.95935442	Eh
Two Electron Energy	2686.55197131	Eh
Potential Energy	-2230.64431764	Eh
Kinetic Energy	1112.78844920	Eh
Virial Ratio	2.00455380
Dispersion correction	-0.026917148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.46713	29.73953	-0.72760
y	-3.24346	2.80861	-0.43485
z	-4.14299	3.13378	-1.00921
μ [Debye]			3.34996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85586844	Eh
Final Single Point Energy	-1117.88278559
CPCM Dielectric	-0.02905321	Eh
Nuclear Repulsion	2314.55151467	Eh
Dispersion correction	-0.026917148	Eh

Report data

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