Imiprothrin_RR_CONF146_gas

Title:	Imiprothrin_RR_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460466
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H22N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
Imiprothrin_RR_CONF146_gas
O	-0.129110	-0.839330	0.279284
O	-1.616653	-1.065012	-1.388394
O	1.488654	0.728133	-1.978111
O	3.219078	-2.035369	1.205367
N	2.067021	-0.868955	-0.430363
N	4.047533	-0.125289	0.216993
C	-2.520409	1.732576	-0.242109
C	-3.517582	0.665397	0.082645
C	-2.054447	0.443817	0.413585
C	-2.430547	2.971159	0.617332
C	-2.202906	2.005494	-1.692785
C	-4.520830	0.793105	1.157320
C	-1.286628	-0.556905	-0.352691
C	-5.590426	0.013539	1.333338
C	-6.558869	0.273796	2.448522
C	-5.931720	-1.168130	0.477232
C	0.840396	-1.604796	-0.405641
C	2.263396	0.255423	-1.195032
C	3.140065	-1.118131	0.433759
C	3.648938	0.758381	-0.843777
C	5.386760	-0.171028	0.740963
C	6.376081	-0.474481	-0.291125
C	7.169127	-0.701501	-1.161702
H	-3.840015	0.100790	-0.785194
H	-1.764182	0.535928	1.454151
H	-3.197144	3.694142	0.332405
H	-2.546385	2.765020	1.680909
H	-1.458754	3.449705	0.485749
H	-2.843939	2.808745	-2.060770
H	-1.165509	2.322304	-1.813468
H	-2.358608	1.139525	-2.331014
H	-4.376137	1.605035	1.863251
H	-7.565151	0.451104	2.060068
H	-6.631483	-0.588356	3.116283
H	-6.276450	1.139019	3.047302
H	-5.196652	-1.374981	-0.296837
H	-6.017743	-2.068000	1.091234
H	-6.901608	-1.031084	-0.007574
H	1.016098	-2.532652	0.135829
H	0.519272	-1.823562	-1.422696
H	4.308432	0.690495	-1.715256
H	3.608133	1.804713	-0.529919
H	5.414740	-0.928704	1.525128
H	5.633675	0.784149	1.212822
H	7.876814	-0.917656	-1.925580

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	1.348705
O1	C17	1.412446
O2	C13	1.199904
O3	C18	1.198705
O4	C19	1.201228
N5	C17	1.430623
N5	C19	1.400078
N5	C18	1.373866
N6	C21	1.438807
N6	C20	1.437005
N6	C19	1.362432
C7	C8	1.496225
C7	C10	1.510232
C7	C11	1.509885
C7	C9	1.519195
C8	C12	1.475718
C8	C9	1.516372
C8	H24	1.084384
C9	H25	1.084212
C9	C13	1.475862
C10	H27	1.089545
C10	H26	1.091585
C10	H28	1.091193
C11	H31	1.086960
C11	H29	1.091581
C11	H30	1.091387
C12	H32	1.085590
C12	C14	1.335193
C14	C15	1.499750
C14	C16	1.498580
C15	H33	1.093132
C15	H34	1.092924
C15	H35	1.089453
C16	H37	1.092778
C16	H36	1.087334
C16	H38	1.092932
C17	H40	1.088752
C17	H39	1.088567
C18	C20	1.515280
C20	H42	1.093153
C20	H41	1.094996
C21	C22	1.461522
C21	H44	1.093609
C21	H43	1.090766
C22	C23	1.199318
C23	H45	1.063510

Total SCF energy

	Value	Units
Total Energy	-1071.51914598	Eh
Nuclear Repulsion	1905.83322595	Eh
Electronic Energy	-2977.35237193	Eh
One Electron Energy	-5243.74546800	Eh
Two Electron Energy	2266.39309608	Eh
Potential Energy	-2138.46129703	Eh
Kinetic Energy	1066.94215105	Eh
Virial Ratio	2.00428982
Dispersion correction	-0.020400149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.95176	32.85384	0.90208
y	11.47178	-10.57584	0.89595
z	5.40141	-4.99665	0.40476
μ [Debye]			3.39147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1071.51914598	Eh
Final Single Point Energy	-1071.53954613
Nuclear Repulsion	1905.83322595	Eh
Dispersion correction	-0.020400149	Eh

Report data

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