Bioresmethrin_CONF52_water

Title:	Bioresmethrin_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454745
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_CONF52_water
O	-2.105010	2.038809	-0.003558
O	-1.440257	1.740933	2.107903
O	1.865344	1.743262	-1.525311
C	-3.937697	-0.403031	0.398855
C	-2.658989	-0.784483	-0.258693
C	-2.628483	-0.003320	1.057989
C	-4.830381	0.623691	-0.255112
C	-4.718348	-1.456373	1.148854
C	-2.110104	-2.157432	-0.313346
C	-2.018208	1.334516	1.120935
C	-0.859756	-2.410926	-0.712727
C	-0.325564	-3.805299	-0.804758
C	0.081881	-1.303002	-1.100074
C	-1.221886	3.163624	-0.179574
C	0.157321	2.679180	-0.457949
C	1.222205	2.449956	0.472779
C	0.612135	2.230639	-1.651693
C	2.231999	1.880091	-0.223840
C	3.550625	1.329308	0.179734
C	3.523668	-0.181041	0.207064
C	2.908784	-0.848758	1.264019
C	4.062803	-0.926058	-0.835699
C	2.839476	-2.233677	1.281402
C	3.994868	-2.314417	-0.821732
C	3.383580	-2.971448	0.236407
H	-2.400802	-0.170421	-1.116771
H	-2.383702	-0.585262	1.939360
H	-4.295968	1.308973	-0.908082
H	-5.580619	0.116227	-0.864258
H	-5.362066	1.212824	0.494355
H	-5.350980	-2.022976	0.463049
H	-4.076840	-2.164340	1.672816
H	-5.369342	-0.991389	1.891139
H	-2.755738	-2.983436	-0.031749
H	0.549798	-3.931587	-0.162323
H	0.008142	-4.028723	-1.821573
H	-1.067294	-4.551326	-0.520359
H	1.093064	-1.674478	-1.265187
H	0.131710	-0.529342	-0.330323
H	-0.235859	-0.810273	-2.022646
H	-1.256530	3.828213	0.683263
H	-1.631552	3.698385	-1.034008
H	1.230374	2.680065	1.526086
H	0.169671	2.196466	-2.635257
H	3.784967	1.718752	1.171351
H	4.334737	1.679145	-0.495842
H	2.478020	-0.277230	2.078276
H	4.543333	-0.418881	-1.663850
H	2.360086	-2.738941	2.109994
H	4.420426	-2.881753	-1.639442
H	3.330273	-4.052299	0.248620

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	1.329680
O1	C14	1.440867
O2	C10	1.213799
O3	C18	1.359038
O3	C17	1.350571
C4	C6	1.519298
C4	C7	1.509542
C4	C8	1.510445
C4	C5	1.487605
C5	C9	1.479612
C5	H26	1.086292
C5	C6	1.531273
C6	C10	1.471803
C6	H27	1.084154
C7	H28	1.087004
C7	H29	1.091529
C7	H30	1.091544
C8	H32	1.089627
C8	H33	1.091325
C8	H31	1.091600
C9	H34	1.085552
C9	C11	1.336838
C11	C12	1.496030
C11	C13	1.504730
C12	H36	1.093248
C12	H37	1.089772
C12	H35	1.093129
C13	H39	1.092497
C13	H38	1.089838
C13	H40	1.093106
C14	H42	1.088050
C14	H41	1.089663
C14	C15	1.488083
C15	C17	1.353909
C15	C16	1.432751
C16	H43	1.078180
C16	C18	1.352667
C17	H44	1.079046
C18	C19	1.484927
C19	H45	1.090819
C19	C20	1.510837
C19	H46	1.092529
C20	C21	1.393227
C20	C22	1.390349
C21	C23	1.386761
C21	H47	1.084074
C22	H48	1.083500
C22	C24	1.390090
C23	H49	1.082438
C23	C25	1.390097
C24	H50	1.082414
C24	C25	1.387451
C25	H51	1.082234

Solvation input


CPCM Dielectric	-0.02993935Eh
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	-1079.73577996	Eh
Nuclear Repulsion	2249.35872619	Eh
Electronic Energy	-3329.09450614	Eh
One Electron Energy	-5938.22486950	Eh
Two Electron Energy	2609.13036336	Eh
Potential Energy	-2154.60093320	Eh
Kinetic Energy	1074.86515324	Eh
Virial Ratio	2.00453138
Dispersion correction	-0.029800774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.44940	12.27367	-0.17573
y	-15.17074	14.85907	-0.31167
z	-2.37872	1.25585	-1.12287
μ [Debye]			2.99551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73577996	Eh
Final Single Point Energy	-1079.76558073
CPCM Dielectric	-0.02993935	Eh
Nuclear Repulsion	2249.35872619	Eh
Dispersion correction	-0.029800774	Eh

Report data

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