Bioresmethrin_CONF47_water

Title:	Bioresmethrin_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454729
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF47_water
O	-1.709907	2.258733	0.214081
O	-0.962921	1.194728	2.038665
O	2.110309	3.285248	-1.611205
C	-1.540857	-1.236445	0.086395
C	-2.520089	-1.222503	1.224132
C	-2.304612	0.036736	0.429342
C	-0.067638	-1.351923	0.396232
C	-1.927842	-1.909330	-1.206800
C	-3.841941	-1.895421	1.146023
C	-1.593620	1.191870	1.004585
C	-4.115050	-3.108883	1.632557
C	-5.493681	-3.689606	1.547886
C	-3.096820	-3.979612	2.301991
C	-0.885450	3.409443	0.477023
C	0.458233	3.214600	-0.129393
C	1.529186	2.377303	0.323874
C	0.873614	3.736073	-1.307786
C	2.501901	2.450677	-0.614734
C	3.804232	1.742924	-0.765816
C	3.588293	0.270138	-1.020159
C	3.123186	-0.173002	-2.256826
C	3.801914	-0.662455	-0.010586
C	2.878737	-1.520659	-2.478188
C	3.559753	-2.013198	-0.230095
C	3.096873	-2.446198	-1.464334
H	-2.053082	-1.225969	2.205092
H	-3.080156	0.297283	-0.283301
H	0.196053	-0.968217	1.379315
H	0.228225	-2.402365	0.369181
H	0.533164	-0.822990	-0.347553
H	-1.763148	-2.986785	-1.139564
H	-2.973681	-1.749603	-1.467258
H	-1.318138	-1.533993	-2.030840
H	-4.642789	-1.342781	0.662798
H	-5.880603	-3.922246	2.543443
H	-5.491273	-4.630225	0.991544
H	-6.197192	-3.011711	1.065014
H	-3.080001	-4.970145	1.840929
H	-3.349516	-4.136149	3.354058
H	-2.087029	-3.574540	2.255722
H	-0.834738	3.612599	1.546397
H	-1.401552	4.240832	0.000890
H	1.567725	1.785593	1.224082
H	0.414203	4.417758	-2.006778
H	4.398942	1.875947	0.139300
H	4.369453	2.191773	-1.584822
H	2.950708	0.542138	-3.052949
H	4.163083	-0.330155	0.955475
H	2.519370	-1.850111	-3.444648
H	3.733699	-2.726274	0.565412
H	2.908136	-3.497707	-1.637257

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	1.439792
O1	C10	1.332898
O2	C10	1.211244
O3	C17	1.350822
O3	C18	1.357500
C4	C6	1.523786
C4	C5	1.501178
C4	C8	1.508272
C4	C7	1.509870
C5	H26	1.086458
C5	C6	1.504594
C5	C9	1.485332
C6	H27	1.084995
C6	C10	1.473346
C7	H29	1.091648
C7	H28	1.087757
C7	H30	1.092680
C8	H32	1.089555
C8	H31	1.092041
C8	H33	1.091631
C9	C11	1.335587
C9	H34	1.086405
C11	C13	1.497699
C11	C12	1.498343
C12	H37	1.089787
C12	H36	1.092834
C12	H35	1.093144
C13	H40	1.088991
C13	H38	1.092711
C13	H39	1.093254
C14	H41	1.089681
C14	H42	1.088242
C14	C15	1.487006
C15	C16	1.432989
C15	C17	1.353915
C16	H43	1.077952
C16	C18	1.353715
C17	H44	1.079047
C18	C19	1.489901
C19	H45	1.091151
C19	H46	1.091655
C19	C20	1.510105
C20	C21	1.393572
C20	C22	1.390899
C21	H47	1.083968
C21	C23	1.387421
C22	H48	1.083577
C22	C24	1.389724
C23	H49	1.082464
C23	C25	1.390002
C24	C25	1.387477
C24	H50	1.082389
C25	H51	1.082218

Solvation input


CPCM Dielectric	-0.02898389Eh
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	-1079.73849744	Eh
Nuclear Repulsion	2172.45372014	Eh
Electronic Energy	-3252.19221758	Eh
One Electron Energy	-5784.52529882	Eh
Two Electron Energy	2532.33308124	Eh
Potential Energy	-2154.58941326	Eh
Kinetic Energy	1074.85091582	Eh
Virial Ratio	2.00454722
Dispersion correction	-0.026562489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.93765	14.77651	-0.16114
y	-24.92705	24.51688	-0.41017
z	3.61294	-4.42514	-0.81220
μ [Debye]			2.34876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73849744	Eh
Final Single Point Energy	-1079.76505993
CPCM Dielectric	-0.02898389	Eh
Nuclear Repulsion	2172.45372014	Eh
Dispersion correction	-0.026562489	Eh

Report data

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