Pyriproxyfen_CONF167_gas

Title:	Pyriproxyfen_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349335
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF167_gas
O	2.163052	1.879010	-0.525848
O	2.757542	-0.612782	0.660485
O	-3.044612	0.106825	-0.756045
N	4.103177	-2.128420	-0.410624
C	3.762813	0.385154	0.535281
C	3.040113	1.722827	0.562041
C	4.779810	0.277169	1.656364
C	0.888465	1.423618	-0.482611
C	0.202448	1.045239	0.668120
C	0.225897	1.379970	-1.706037
C	-1.767415	0.584708	-0.635210
C	2.924047	-1.798338	0.066513
C	-1.115570	0.623087	0.587388
C	-1.093768	0.971275	-1.782592
C	-4.050926	0.652431	-0.021960
C	1.799652	-2.628265	-0.006278
C	-5.167400	-0.149494	0.186652
C	-4.020178	1.949769	0.476408
C	1.954209	-3.857259	-0.606039
C	4.232205	-3.317919	-0.992506
C	3.199217	-4.223354	-1.114124
C	-6.249580	0.347916	0.892246
C	-5.110671	2.430887	1.186614
C	-6.227406	1.638675	1.401626
H	4.269662	0.276052	-0.427855
H	2.545209	1.877825	1.527022
H	3.783942	2.516194	0.462923
H	5.522471	1.072807	1.579193
H	4.303070	0.352081	2.634816
H	5.306351	-0.673430	1.600445
H	0.677176	1.043894	1.638116
H	0.757259	1.673425	-2.601829
H	-1.632073	0.318033	1.488837
H	-1.599512	0.938088	-2.738670
H	0.848963	-2.290619	0.382794
H	-5.178506	-1.155939	-0.210922
H	-3.159968	2.584735	0.310872
H	1.109137	-4.528179	-0.688242
H	5.219479	-3.552089	-1.374094
H	3.356608	-5.178986	-1.592948
H	-7.114857	-0.282655	1.049433
H	-5.082655	3.442026	1.571205
H	-7.072341	2.022614	1.956778

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	C6	1.406105
O1	C8	1.354187
O2	C5	1.422013
O2	C12	1.336439
O3	C11	1.369016
O3	C15	1.359866
N4	C12	1.314139
N4	C20	1.330467
C5	C6	1.520651
C5	H25	1.093814
C5	C7	1.517488
C6	H26	1.095510
C6	H27	1.092033
C7	H28	1.091119
C7	H29	1.090991
C7	H30	1.088123
C8	C9	1.392111
C8	C10	1.392003
C9	H31	1.079936
C9	C13	1.386327
C10	C14	1.383621
C10	H32	1.082084
C11	C14	1.385540
C11	C13	1.386045
C12	C16	1.399408
C13	H33	1.082794
C14	H34	1.082111
C15	C17	1.390366
C15	C18	1.390109
C16	H35	1.081292
C16	C19	1.376237
C17	C22	1.384339
C17	H36	1.082183
C18	C23	1.387459
C18	H37	1.081917
C19	C21	1.393636
C19	H38	1.082145
C20	H39	1.084046
C20	C21	1.379010
C21	H40	1.080406
C22	H41	1.082142
C22	C24	1.387811
C23	H42	1.082172
C23	C24	1.385975
C24	H43	1.081443

Total SCF energy

	Value	Units
Total Energy	-1054.05400042	Eh
Nuclear Repulsion	1918.54138201	Eh
Electronic Energy	-2972.59538243	Eh
One Electron Energy	-5243.32013202	Eh
Two Electron Energy	2270.72474959	Eh
Potential Energy	-2103.58490011	Eh
Kinetic Energy	1049.53089969	Eh
Virial Ratio	2.00430964
Dispersion correction	-0.019460009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.44190	-5.98751	0.45439
y	1.20911	-1.37942	-0.17031
z	6.07254	-5.63381	0.43874
μ [Debye]			1.66281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05400042	Eh
Final Single Point Energy	-1054.07346043
Nuclear Repulsion	1918.54138201	Eh
Dispersion correction	-0.019460009	Eh

Report data

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