Pyriproxyfen_CONF239_water

Title:	Pyriproxyfen_CONF239_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349068
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_CONF239_water
O	2.777570	2.247566	-0.428901
O	2.164486	-0.617549	-0.126248
O	-2.725811	2.344967	-0.089335
N	2.954497	-2.744009	0.271033
C	3.494781	-0.090068	-0.132066
C	3.476900	1.153041	-1.003649
C	3.976128	0.174739	1.280982
C	1.415110	2.223192	-0.393406
C	0.627254	1.782312	-1.453746
C	0.806412	2.716111	0.753963
C	-1.351730	2.289107	-0.192715
C	1.945802	-1.921967	0.076781
C	-0.753381	1.810958	-1.349292
C	-0.576878	2.748957	0.856718
C	-3.421605	1.169248	-0.005832
C	0.607684	-2.333384	0.055458
C	-4.779408	1.232289	-0.299255
C	-2.839616	-0.033778	0.376370
C	0.343478	-3.670978	0.246551
C	2.678439	-4.037111	0.456388
C	1.401726	-4.555370	0.453497
C	-5.553459	0.086194	-0.206738
C	-3.628246	-1.174471	0.457157
C	-4.984103	-1.124725	0.167760
H	4.169606	-0.795057	-0.625540
H	4.505589	1.494482	-1.121112
H	3.105182	0.910216	-2.002781
H	4.978951	0.602458	1.256705
H	3.324619	0.870140	1.810567
H	4.026925	-0.746842	1.858630
H	1.072257	1.410878	-2.366896
H	1.416330	3.066215	1.577117
H	-1.360578	1.460882	-2.174813
H	-1.045064	3.124103	1.757659
H	-0.185009	-1.615761	-0.112647
H	-5.223460	2.174094	-0.596242
H	-1.786516	-0.094304	0.618254
H	-0.678525	-4.026544	0.233594
H	3.532252	-4.685426	0.613816
H	1.235822	-5.611863	0.607852
H	-6.609499	0.141920	-0.436382
H	-3.168961	-2.108825	0.753896
H	-5.591175	-2.017489	0.233062

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	1.363140
O1	C6	1.420346
O2	C12	1.338114
O2	C5	1.431068
O3	C11	1.379096
O3	C15	1.368728
N4	C12	1.315657
N4	C20	1.335169
C5	C7	1.516088
C5	H25	1.093579
C5	C6	1.518320
C6	H27	1.093345
C6	H26	1.090220
C7	H29	1.090187
C7	H28	1.090498
C7	H30	1.088838
C8	C9	1.392628
C8	C10	1.389222
C9	H31	1.081589
C9	C13	1.384877
C10	H32	1.082661
C10	C14	1.387490
C11	C14	1.383173
C11	C13	1.387198
C12	C16	1.400099
C13	H33	1.082925
C14	H34	1.082417
C15	C17	1.390575
C15	C18	1.389986
C16	C19	1.376764
C16	H35	1.082407
C17	C22	1.386091
C17	H36	1.082765
C18	H37	1.082216
C18	C23	1.389116
C19	H38	1.082167
C19	C21	1.394584
C20	C21	1.377896
C20	H39	1.083556
C21	H40	1.080522
C22	H41	1.082156
C22	C24	1.389511
C23	H42	1.082596
C23	C24	1.387290
C24	H43	1.081586

Solvation input


CPCM Dielectric	-0.02897484Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.06364706	Eh
Nuclear Repulsion	1969.61926515	Eh
Electronic Energy	-3023.68291221	Eh
One Electron Energy	-5346.35040835	Eh
Two Electron Energy	2322.66749614	Eh
Potential Energy	-2103.54003225	Eh
Kinetic Energy	1049.47638519	Eh
Virial Ratio	2.00437100
Dispersion correction	-0.021242341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.57270	-5.26542	0.30728
y	-6.00318	4.57702	-1.42617
z	1.92005	-2.25214	-0.33210
μ [Debye]			3.80308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06364706	Eh
Final Single Point Energy	-1054.0848894
CPCM Dielectric	-0.02897484	Eh
Nuclear Repulsion	1969.61926515	Eh
Dispersion correction	-0.021242341	Eh

Report data

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