Phenothrin_RR_CONF248_water

Title:	Phenothrin_RR_CONF248_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417226
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_CONF248_water
O	-0.068575	-0.931941	1.769836
O	-0.281370	-2.710790	0.433112
O	3.562808	1.696074	-0.845703
C	-2.145473	-0.700981	-1.122836
C	-2.971083	-1.712061	-0.402974
C	-1.907682	-0.954522	0.362276
C	-2.753279	0.639510	-1.453064
C	-1.140028	-1.159817	-2.150098
C	-4.408224	-1.475455	-0.102554
C	-0.694903	-1.643501	0.828514
C	-5.027772	-1.823388	1.028275
C	-6.485594	-1.547066	1.235682
C	-4.341703	-2.501931	2.173473
C	1.225107	-1.383720	2.187900
C	2.250252	-1.118577	1.121490
C	2.409057	0.182069	0.649988
C	3.022119	-2.146366	0.596835
C	3.326040	0.439551	-0.357619
C	3.955089	-1.871080	-0.394831
C	4.103928	-0.584869	-0.885575
C	2.577269	2.652889	-0.838894
C	2.940469	3.928197	-0.429804
C	1.288065	2.388904	-1.287160
C	2.004965	4.952396	-0.476936
C	0.360272	3.419973	-1.316438
C	0.711453	4.702344	-0.914111
H	-2.705207	-2.744955	-0.616899
H	-2.253724	-0.164019	1.018949
H	-1.971754	1.392356	-1.571777
H	-3.436531	0.993581	-0.681192
H	-3.306983	0.589239	-2.392716
H	-1.595184	-1.130377	-3.142675
H	-0.788674	-2.176110	-1.987326
H	-0.270204	-0.498372	-2.171025
H	-4.992507	-0.996504	-0.884051
H	-6.933498	-1.036062	0.383601
H	-6.641814	-0.927738	2.122702
H	-7.040555	-2.473093	1.405892
H	-3.297297	-2.735718	1.974863
H	-4.851007	-3.436005	2.423442
H	-4.384254	-1.880604	3.072022
H	1.202932	-2.438514	2.464993
H	1.439900	-0.807157	3.086403
H	1.818858	0.984226	1.076703
H	2.894331	-3.158403	0.959457
H	4.559649	-2.669367	-0.804786
H	4.820546	-0.369779	-1.668072
H	3.949778	4.117412	-0.085635
H	1.006189	1.394868	-1.614202
H	2.291238	5.948112	-0.163576
H	-0.644829	3.218251	-1.664169
H	-0.017922	5.500683	-0.945514

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	1.432653
O1	C10	1.335923
O2	C10	1.210974
O3	C18	1.368625
O3	C21	1.373619
C4	C8	1.508879
C4	C7	1.508441
C4	C6	1.525249
C4	C5	1.490676
C5	C9	1.487148
C5	H27	1.087807
C5	C6	1.513372
C6	H28	1.084371
C6	C10	1.470681
C7	H29	1.091628
C7	H31	1.091816
C7	H30	1.089948
C8	H34	1.092951
C8	H32	1.092357
C8	H33	1.087564
C9	C11	1.335542
C9	H35	1.086977
C11	C12	1.498204
C11	C13	1.497528
C12	H38	1.092922
C12	H37	1.093058
C12	H36	1.089856
C13	H41	1.093274
C13	H39	1.088525
C13	H40	1.092872
C14	H43	1.088976
C14	C15	1.502815
C14	H42	1.090808
C15	C16	1.392556
C15	C17	1.388305
C16	C18	1.386516
C16	H44	1.083456
C17	H45	1.082610
C17	C19	1.389106
C18	C20	1.390426
C19	C20	1.384674
C19	H46	1.082043
C20	H47	1.082639
C21	C22	1.387688
C21	C23	1.390208
C22	H48	1.083032
C22	C24	1.387938
C23	H49	1.083752
C23	C25	1.387357
C24	H50	1.082403
C24	C26	1.388100
C25	C26	1.389126
C25	H51	1.082514
C26	H52	1.081813

Solvation input


CPCM Dielectric	-0.03020711Eh
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	-1117.85469002	Eh
Nuclear Repulsion	2289.76619891	Eh
Electronic Energy	-3407.62088893	Eh
One Electron Energy	-6069.10263324	Eh
Two Electron Energy	2661.48174431	Eh
Potential Energy	-2230.64706206	Eh
Kinetic Energy	1112.79237203	Eh
Virial Ratio	2.00454920
Dispersion correction	-0.026574355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.14505	28.25089	-0.89416
y	-4.88065	5.80708	0.92642
z	-0.21333	0.75046	0.53713
μ [Debye]			3.54605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85469002	Eh
Final Single Point Energy	-1117.88126438
CPCM Dielectric	-0.03020711	Eh
Nuclear Repulsion	2289.76619891	Eh
Dispersion correction	-0.026574355	Eh

Report data

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