Imiprothrin_RS_CONF138_gas

Title:	Imiprothrin_RS_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418455
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RS_CONF138_gas
O	0.910852	1.396701	-0.297018
O	2.383492	2.782968	-1.226699
O	-1.476974	2.635717	1.999404
O	-1.709310	0.355875	-1.941759
N	-1.334378	1.712545	-0.104331
N	-3.009681	0.272457	-0.040789
C	3.203406	-0.300082	0.667001
C	2.874642	-0.823279	-0.696760
C	3.144966	0.661608	-0.505677
C	4.597772	-0.560429	1.191093
C	2.165590	-0.292543	1.763578
C	1.539474	-1.348251	-1.088754
C	2.137968	1.722832	-0.715083
C	1.016947	-2.495243	-0.652890
C	-0.319785	-2.972308	-1.136137
C	1.694938	-3.398810	0.331484
C	-0.129831	2.319100	-0.563865
C	-1.860863	1.876124	1.156894
C	-1.995546	0.714388	-0.830141
C	-3.024365	0.908321	1.246937
C	-3.879396	-0.812604	-0.406924
C	-3.786568	-1.933628	0.524243
C	-3.727097	-2.835662	1.312404
H	3.700314	-1.320584	-1.202167
H	4.109747	1.001090	-0.863810
H	4.886965	0.195001	1.923777
H	4.648116	-1.534660	1.682213
H	5.343910	-0.553219	0.395552
H	2.266616	0.594418	2.391110
H	1.146291	-0.335549	1.393770
H	2.318048	-1.163027	2.404381
H	0.974639	-0.779607	-1.818974
H	-0.236403	-3.945881	-1.625908
H	-1.014220	-3.102186	-0.301435
H	-0.770672	-2.275213	-1.840553
H	2.680998	-3.045757	0.626771
H	1.092221	-3.510060	1.236544
H	1.811172	-4.401796	-0.086884
H	0.021067	3.255389	-0.026967
H	-0.205102	2.521709	-1.631960
H	-2.864631	0.200110	2.065501
H	-3.955783	1.447471	1.443641
H	-3.607302	-1.134057	-1.413282
H	-4.917719	-0.468719	-0.452585
H	-3.676894	-3.645106	2.000580

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	C13	1.336770
O1	C17	1.415997
O2	C13	1.202465
O3	C18	1.197571
O4	C19	1.202563
N5	C17	1.424786
N5	C19	1.400093
N5	C18	1.376457
N6	C19	1.358988
N6	C20	1.436237
N6	C21	1.437990
C7	C10	1.512187
C7	C11	1.509834
C7	C9	1.517708
C7	C8	1.497219
C8	C12	1.487255
C8	H24	1.088339
C8	C9	1.521341
C9	H25	1.083656
C9	C13	1.477867
C10	H26	1.091390
C10	H28	1.090715
C10	H27	1.092181
C11	H29	1.091193
C11	H30	1.085163
C11	H31	1.091611
C12	H32	1.084258
C12	C14	1.333643
C14	C16	1.498365
C14	C15	1.499324
C15	H35	1.088780
C15	H33	1.093011
C15	H34	1.093543
C16	H38	1.092942
C16	H37	1.093059
C16	H36	1.088189
C17	H39	1.089801
C17	H40	1.089744
C18	C20	1.516076
C20	H42	1.094036
C20	H41	1.094132
C21	C22	1.460268
C21	H44	1.094740
C21	H43	1.090928
C22	C23	1.199333
C23	H45	1.063629

Total SCF energy

	Value	Units
Total Energy	-1071.51340894	Eh
Nuclear Repulsion	2049.58543255	Eh
Electronic Energy	-3121.09884149	Eh
One Electron Energy	-5530.94242659	Eh
Two Electron Energy	2409.84358510	Eh
Potential Energy	-2138.45716229	Eh
Kinetic Energy	1066.94375334	Eh
Virial Ratio	2.00428294
Dispersion correction	-0.025828966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.96930	-14.16233	-1.19303
y	-20.87502	19.42069	-1.45433
z	5.88428	-5.12948	0.75480
μ [Debye]			5.15184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51340894	Eh
Final Single Point Energy	-1071.53923791
Nuclear Repulsion	2049.58543255	Eh
Dispersion correction	-0.025828966	Eh

Report data

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