Phenothrin_RS_CONF315_water

Title:	Phenothrin_RS_CONF315_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405815
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_RS_CONF315_water
O	-1.176056	1.118809	-1.353503
O	-1.531914	1.275145	0.846445
O	3.924266	0.620572	-0.755920
C	-1.746377	-1.858314	0.645423
C	-3.138872	-1.328996	0.598999
C	-2.074727	-0.745124	-0.335791
C	-1.497833	-3.200603	-0.001607
C	-0.856074	-1.611010	1.836443
C	-3.752933	-0.557257	1.702522
C	-1.581032	0.628418	-0.175325
C	-4.996826	-0.068373	1.679740
C	-5.579457	0.632671	2.868225
C	-5.912492	-0.183741	0.497949
C	-0.612442	2.430081	-1.363978
C	0.754407	2.472410	-0.739305
C	1.683146	1.476063	-1.023648
C	1.109047	3.531492	0.087569
C	2.954842	1.547975	-0.472851
C	2.390663	3.601091	0.615484
C	3.319151	2.608267	0.345911
C	3.587745	-0.706148	-0.873966
C	4.169358	-1.421177	-1.910488
C	2.749548	-1.332597	0.040114
C	3.912324	-2.780534	-2.028288
C	2.495256	-2.689805	-0.094804
C	3.072408	-3.418914	-1.126674
H	-3.837367	-1.952986	0.050620
H	-2.149972	-1.061734	-1.369226
H	-0.472408	-3.272261	-0.369274
H	-2.167912	-3.374479	-0.844114
H	-1.651186	-4.006996	0.718041
H	-1.022996	-0.662189	2.337935
H	0.192640	-1.642844	1.537717
H	-1.008378	-2.401220	2.573722
H	-3.170135	-0.421502	2.607223
H	-5.845702	1.663678	2.621549
H	-4.891548	0.653561	3.713277
H	-6.502676	0.147262	3.195676
H	-6.653317	-0.972612	0.654539
H	-5.389797	-0.399737	-0.432410
H	-6.473841	0.741402	0.354392
H	-1.281021	3.147144	-0.884173
H	-0.553863	2.692811	-2.420213
H	1.419520	0.655154	-1.679861
H	0.384310	4.301836	0.318908
H	2.665869	4.426279	1.258771
H	4.315906	2.652148	0.765476
H	4.820713	-0.920116	-2.615105
H	2.303944	-0.776026	0.855185
H	4.367073	-3.338423	-2.836203
H	1.845685	-3.179551	0.619157
H	2.871093	-4.477277	-1.224062

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	1.427307
O1	C10	1.338877
O2	C10	1.210241
O3	C21	1.373815
O3	C18	1.371126
C4	C8	1.507424
C4	C6	1.519798
C4	C7	1.510683
C4	C5	1.490428
C5	H27	1.085347
C5	C6	1.532039
C5	C9	1.480005
C6	H28	1.083463
C6	C10	1.468367
C7	H30	1.090439
C7	H31	1.091641
C7	H29	1.091701
C8	H32	1.086102
C8	H34	1.091425
C8	H33	1.090895
C9	H35	1.084697
C9	C11	1.336711
C11	C12	1.497804
C11	C13	1.499461
C12	H37	1.089848
C12	H36	1.093028
C12	H38	1.093243
C13	H41	1.091609
C13	H40	1.088776
C13	H39	1.093462
C14	C15	1.503424
C14	H43	1.089996
C14	H42	1.091508
C15	C17	1.389656
C15	C16	1.391443
C16	C18	1.387717
C16	H44	1.083515
C17	H45	1.082678
C17	C19	1.387832
C18	C20	1.388276
C19	H46	1.081893
C19	C20	1.385806
C20	H47	1.082350
C21	C22	1.387054
C21	C23	1.389444
C22	H48	1.082502
C22	C24	1.388450
C23	H49	1.082901
C23	C25	1.387401
C24	C26	1.387766
C24	H50	1.082018
C25	H51	1.082374
C25	C26	1.389050
C26	H52	1.081732

Solvation input


CPCM Dielectric	-0.03271270Eh
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	-1117.85354763	Eh
Nuclear Repulsion	2302.23964554	Eh
Electronic Energy	-3420.09319316	Eh
One Electron Energy	-6094.57009032	Eh
Two Electron Energy	2674.47689715	Eh
Potential Energy	-2230.65660774	Eh
Kinetic Energy	1112.80306012	Eh
Virial Ratio	2.00453853
Dispersion correction	-0.026470418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.91623	25.16261	-0.75361
y	-11.05012	10.21123	-0.83889
z	8.99552	-9.78544	-0.78992
μ [Debye]			3.49960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85354763	Eh
Final Single Point Energy	-1117.88001805
CPCM Dielectric	-0.0327127	Eh
Nuclear Repulsion	2302.23964554	Eh
Dispersion correction	-0.026470418	Eh

Report data

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