Pyriproxyfen_CONF325_gas

Title:	Pyriproxyfen_CONF325_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349301
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_CONF325_gas
O	1.632876	1.234915	0.887887
O	3.778920	-0.573912	0.556821
O	-3.497424	0.262525	-0.849039
N	3.679520	-2.488029	-0.704282
C	3.301486	0.174200	-0.555961
C	2.722991	1.452695	0.029669
C	4.423625	0.494224	-1.528939
C	0.405153	0.993583	0.382367
C	-0.587875	0.710081	1.321695
C	0.067700	1.026214	-0.965734
C	-2.223417	0.529674	-0.423933
C	3.936207	-1.894460	0.440011
C	-1.888160	0.476413	0.924818
C	-1.247436	0.804307	-1.360680
C	-4.519316	1.060704	-0.436199
C	4.378221	-2.579669	1.578588
C	-4.339533	2.358042	0.030050
C	-5.798565	0.523877	-0.530455
C	4.546257	-3.941726	1.480019
C	3.842701	-3.806065	-0.780170
C	4.273974	-4.583884	0.273583
C	-5.447202	3.106416	0.402937
C	-6.892966	1.285714	-0.158929
C	-6.725854	2.579940	0.314655
H	2.526467	-0.398115	-1.074527
H	3.482845	1.946415	0.639054
H	2.469338	2.144593	-0.782007
H	4.853444	-0.418204	-1.936747
H	4.045242	1.081829	-2.366766
H	5.217453	1.066735	-1.046569
H	-0.321671	0.671563	2.369738
H	0.802705	1.229423	-1.732181
H	-2.645933	0.251954	1.664754
H	-1.507497	0.836740	-2.410534
H	4.573249	-2.043090	2.496521
H	-3.349740	2.789028	0.100829
H	-5.924024	-0.486757	-0.896458
H	4.886765	-4.506833	2.337843
H	3.616077	-4.254756	-1.740671
H	4.394392	-5.651443	0.159739
H	-5.300897	4.116062	0.764050
H	-7.884887	0.859854	-0.235117
H	-7.582639	3.170513	0.608989

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	1.404392
O1	C8	1.349480
O2	C5	1.423341
O2	C12	1.335002
O3	C11	1.369371
O3	C15	1.360805
N4	C12	1.314389
N4	C20	1.330265
C5	C6	1.520582
C5	C7	1.519308
C5	H25	1.094125
C6	H27	1.096303
C6	H26	1.092011
C7	H30	1.091152
C7	H28	1.087923
C7	H29	1.091058
C8	C10	1.390078
C8	C9	1.396000
C9	H31	1.082008
C9	C13	1.379439
C10	H32	1.081188
C10	C14	1.390974
C11	C13	1.390814
C11	C14	1.380383
C12	C16	1.400445
C13	H33	1.082639
C14	H34	1.082071
C15	C17	1.390250
C15	C18	1.390520
C16	H35	1.080997
C16	C19	1.375918
C17	H36	1.081873
C17	C22	1.387818
C18	H37	1.082164
C18	C23	1.384247
C19	H38	1.082199
C19	C21	1.393554
C20	C21	1.378911
C20	H39	1.084087
C21	H40	1.080344
C22	C24	1.385612
C22	H41	1.082217
C23	H42	1.082159
C23	C24	1.388247
C24	H43	1.081429

Total SCF energy

	Value	Units
Total Energy	-1054.05574217	Eh
Nuclear Repulsion	1861.18643911	Eh
Electronic Energy	-2915.24218128	Eh
One Electron Energy	-5128.47651249	Eh
Two Electron Energy	2213.23433121	Eh
Potential Energy	-2103.58008939	Eh
Kinetic Energy	1049.52434722	Eh
Virial Ratio	2.00431757
Dispersion correction	-0.017950416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.27257	-5.53641	0.73616
y	2.72384	-2.76407	-0.04023
z	-2.98561	3.00447	0.01886
μ [Debye]			1.87458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05574217	Eh
Final Single Point Energy	-1054.07369259
Nuclear Repulsion	1861.18643911	Eh
Dispersion correction	-0.017950416	Eh

Report data

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