Pyriproxyfen_CONF371_gas

Title:	Pyriproxyfen_CONF371_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349296
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_CONF371_gas
O	2.496900	1.927615	0.131745
O	2.550968	-0.893173	1.074342
O	-2.798987	1.352150	-1.251491
N	3.285578	-2.058255	-0.761273
C	3.684512	-0.032865	0.977358
C	3.522028	0.999754	-0.131869
C	3.853141	0.601003	2.344470
C	1.216094	1.687862	-0.227352
C	0.268119	2.537192	0.343936
C	0.796146	0.720497	-1.132651
C	-1.482843	1.450983	-0.880298
C	2.403497	-1.891244	0.200530
C	-1.069250	2.424319	0.019689
C	-0.552016	0.601265	-1.445962
C	-3.711061	0.895255	-0.352961
C	1.281691	-2.713127	0.365124
C	-3.371680	0.231605	0.820341
C	-5.048707	1.104959	-0.674104
C	1.112223	-3.749148	-0.524082
C	3.106304	-3.067051	-1.612058
C	2.043918	-3.942278	-1.543402
C	-4.379031	-0.214449	1.665093
C	-6.039731	0.651109	0.178069
C	-5.713553	-0.009757	1.354994
H	4.573846	-0.621936	0.729582
H	4.445060	1.582542	-0.179585
H	3.412155	0.511152	-1.102310
H	4.025989	-0.161105	3.103392
H	4.712563	1.271640	2.343155
H	2.976299	1.179234	2.631963
H	0.596540	3.295409	1.042748
H	1.490731	0.044503	-1.610857
H	-1.793003	3.095245	0.464923
H	-0.874699	-0.156816	-2.147511
H	0.581566	-2.523480	1.166287
H	-2.335339	0.059159	1.078651
H	-5.299009	1.622675	-1.590962
H	0.257226	-4.405866	-0.430706
H	3.858251	-3.169633	-2.386178
H	1.941477	-4.744461	-2.259800
H	-4.108648	-0.730553	2.577213
H	-7.077242	0.820043	-0.079403
H	-6.490877	-0.359433	2.020552

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	C8	1.351627
O1	C6	1.407589
O2	C12	1.334706
O2	C5	1.426344
O3	C15	1.359407
O3	C11	1.371053
N4	C20	1.331782
N4	C12	1.315684
C5	C7	1.516318
C5	C6	1.524168
C5	H25	1.095131
C6	H27	1.092044
C6	H26	1.092660
C7	H28	1.089334
C7	H29	1.090120
C7	H30	1.088970
C8	C10	1.389862
C8	C9	1.395130
C9	H31	1.082170
C9	C13	1.380736
C10	H32	1.080785
C10	C14	1.389216
C11	C13	1.388675
C11	C14	1.381461
C12	C16	1.400368
C13	H33	1.082679
C14	H34	1.082119
C15	C18	1.391548
C15	C17	1.390053
C16	C19	1.375771
C16	H35	1.080742
C17	H36	1.081880
C17	C22	1.388282
C18	C23	1.383585
C18	H37	1.082271
C19	C21	1.394406
C19	H38	1.082136
C20	H39	1.084071
C20	C21	1.378187
C21	H40	1.080379
C22	H41	1.082328
C22	C24	1.385283
C23	H42	1.082247
C23	C24	1.388628
C24	H43	1.081422

Total SCF energy

	Value	Units
Total Energy	-1054.05511109	Eh
Nuclear Repulsion	1957.91213396	Eh
Electronic Energy	-3011.96724505	Eh
One Electron Energy	-5321.93752384	Eh
Two Electron Energy	2309.97027879	Eh
Potential Energy	-2103.58102223	Eh
Kinetic Energy	1049.52591114	Eh
Virial Ratio	2.00431547
Dispersion correction	-0.020670934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.20453	-4.65438	0.55015
y	-2.34296	1.60019	-0.74277
z	5.53703	-5.35944	0.17759
μ [Debye]			2.39241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05511109	Eh
Final Single Point Energy	-1054.07578203
Nuclear Repulsion	1957.91213396	Eh
Dispersion correction	-0.020670934	Eh

Report data

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