Fenvalerate_CONF52_gas

Title:	Fenvalerate_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412651
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF52_gas
Cl	-2.856517	-3.384012	1.730830
O	2.149083	0.498412	-0.094437
O	3.791851	-0.076086	1.302807
O	-2.217866	2.566989	-1.675159
N	1.397542	2.043529	2.841072
C	2.693712	-1.793070	-0.004525
C	2.982118	-1.948175	-1.512083
C	1.290468	-2.190401	0.403435
C	4.387292	-1.463888	-1.856659
C	2.802459	-3.403700	-1.929577
C	2.970716	-0.389945	0.492553
C	0.166029	-1.777839	-0.307772
C	1.099098	-2.968109	1.538723
C	2.195979	1.839761	0.356382
C	-1.108907	-2.135106	0.095097
C	-0.170553	-3.336710	1.956832
C	1.255068	2.642236	-0.506529
C	-1.269460	-2.917215	1.228029
C	-0.047885	2.187743	-0.678906
C	1.677434	3.823421	-1.090272
C	-0.936420	2.938684	-1.432367
C	1.769666	1.928733	1.760437
C	0.780805	4.561686	-1.852787
C	-0.520384	4.130443	-2.022072
C	-2.851655	1.644829	-0.887137
C	-2.872877	1.747954	0.498066
C	-3.536797	0.624645	-1.529701
C	-3.575092	0.808970	1.236744
C	-4.254604	-0.295093	-0.778472
C	-4.269460	-0.213098	0.605622
H	3.400529	-2.432671	0.532363
H	2.268961	-1.338274	-2.074011
H	4.525065	-0.398941	-1.665390
H	5.143854	-2.003347	-1.283402
H	4.597034	-1.627449	-2.913913
H	2.983643	-3.521080	-2.998347
H	1.797834	-3.770711	-1.721973
H	3.508585	-4.050497	-1.404115
H	0.271250	-1.167037	-1.194605
H	1.955729	-3.294593	2.115543
H	3.213159	2.239123	0.289422
H	-1.971018	-1.797821	-0.463193
H	-0.300109	-3.943459	2.842124
H	-0.360686	1.259305	-0.217697
H	2.692914	4.172266	-0.953424
H	1.099745	5.486281	-2.314456
H	-1.223664	4.704967	-2.610209
H	-2.345889	2.549398	1.000112
H	-3.516680	0.565921	-2.610132
H	-3.580003	0.882440	2.315809
H	-4.796850	-1.085505	-1.280741
H	-4.812394	-0.942480	1.189422

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.729005
O2	C14	1.415858
O2	C11	1.344922
O3	C11	1.195526
O4	C21	1.356174
O4	C25	1.368593
N5	C22	1.148663
C6	H31	1.094042
C6	C8	1.514397
C6	C7	1.542714
C6	C11	1.514126
C7	H32	1.093771
C7	C10	1.524838
C7	C9	1.525707
C8	C13	1.389364
C8	C12	1.392977
C9	H35	1.090197
C9	H34	1.091799
C9	H33	1.090723
C10	H38	1.092278
C10	H36	1.090355
C10	H37	1.089526
C12	C15	1.383982
C12	H39	1.081953
C13	H40	1.083111
C13	C16	1.386613
C14	H41	1.094819
C14	C22	1.470044
C14	C17	1.507944
C15	C18	1.386004
C15	H42	1.081057
C16	C18	1.383736
C16	H43	1.081051
C17	C20	1.383599
C17	C19	1.390670
C19	H44	1.082846
C19	C21	1.386041
C20	H45	1.082414
C20	C23	1.389391
C21	C24	1.393244
C23	C24	1.381203
C23	H46	1.081544
C24	H47	1.081936
C25	C27	1.386753
C25	C26	1.389199
C26	H48	1.082626
C26	C28	1.385800
C27	C29	1.387627
C27	H49	1.082213
C28	H50	1.081574
C28	C30	1.387474
C29	H51	1.082153
C29	C30	1.386600
C30	H52	1.080554

Total SCF energy

	Value	Units
Total Energy	-1706.62893955	Eh
Nuclear Repulsion	3040.77119968	Eh
Electronic Energy	-4747.40013924	Eh
One Electron Energy	-8375.79489902	Eh
Two Electron Energy	3628.39475979	Eh
Potential Energy	-3407.23635948	Eh
Kinetic Energy	1700.60741992	Eh
Virial Ratio	2.00354081
Dispersion correction	-0.032283005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.52866	-17.34201	0.18665
y	-4.12073	3.92387	-0.19686
z	-16.94190	15.17306	-1.76884
μ [Debye]			4.54861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.62893955	Eh
Final Single Point Energy	-1706.66122256
Nuclear Repulsion	3040.77119968	Eh
Dispersion correction	-0.032283005	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License