Pyriproxyfen_CONF304_water

Title:	Pyriproxyfen_CONF304_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349051
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_CONF304_water
O	2.243803	1.669812	0.468023
O	3.598213	-0.798075	0.139592
O	-3.226312	2.351874	0.548588
N	2.392278	-2.737348	-0.169832
C	2.935260	-0.179719	-0.969267
C	2.977177	1.310816	-0.689607
C	3.641813	-0.500209	-2.271199
C	0.892811	1.782737	0.400586
C	0.141104	1.676028	-0.766542
C	0.241933	2.047346	1.604149
C	-1.873280	2.111806	0.472943
C	3.356066	-2.081769	0.440860
C	-1.235981	1.851643	-0.728635
C	-1.132473	2.203476	1.642201
C	-4.105006	1.515696	-0.088147
C	4.168805	-2.650462	1.428100
C	-3.874156	0.153432	-0.240947
C	-5.287167	2.086452	-0.542538
C	3.937677	-3.963231	1.773915
C	2.183784	-4.009018	0.177681
C	2.918366	-4.670182	1.137837
C	-4.835819	-0.630261	-0.863719
C	-6.242186	1.288217	-1.154457
C	-6.019968	-0.071633	-1.325067
H	1.900622	-0.525555	-1.018883
H	4.005114	1.623145	-0.496799
H	2.639337	1.862207	-1.570967
H	4.662818	-0.115653	-2.276577
H	3.679691	-1.574032	-2.449361
H	3.104566	-0.048562	-3.105437
H	0.597969	1.467296	-1.723790
H	0.817787	2.127900	2.517427
H	-1.798851	1.781833	-1.650874
H	-1.626503	2.406229	2.583903
H	4.951518	-2.069884	1.897144
H	-2.960962	-0.301183	0.120863
H	-5.456216	3.148312	-0.415428
H	4.547201	-4.437661	2.531670
H	1.381384	-4.516472	-0.344374
H	2.707014	-5.701731	1.380345
H	-4.653772	-1.690312	-0.982902
H	-7.161202	1.737664	-1.507163
H	-6.763247	-0.690495	-1.809355

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	1.357380
O1	C6	1.416624
O2	C5	1.432285
O2	C12	1.340622
O3	C11	1.376245
O3	C15	1.369937
N4	C12	1.315909
N4	C20	1.334683
C5	C6	1.517123
C5	H25	1.092035
C5	C7	1.515572
C6	H26	1.091503
C6	H27	1.093144
C7	H29	1.089161
C7	H30	1.090217
C7	H28	1.091038
C8	C10	1.393637
C8	C9	1.392350
C9	H31	1.081027
C9	C13	1.388755
C10	H32	1.082670
C10	C14	1.383769
C11	C13	1.384783
C11	C14	1.387214
C12	C16	1.399500
C13	H33	1.082691
C14	H34	1.082579
C15	C17	1.390109
C15	C18	1.389150
C16	C19	1.377088
C16	H35	1.081533
C17	C22	1.388098
C17	H36	1.082361
C18	H37	1.082719
C18	C23	1.386970
C19	H38	1.082033
C19	C21	1.394048
C20	H39	1.083465
C20	C21	1.377914
C21	H40	1.080543
C22	C24	1.388206
C22	H41	1.082152
C23	H42	1.082125
C23	C24	1.388409
C24	H43	1.081660

Solvation input


CPCM Dielectric	-0.03008399Eh
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	-1054.06748249	Eh
Nuclear Repulsion	1879.98859387	Eh
Electronic Energy	-2934.05607636	Eh
One Electron Energy	-5167.32547479	Eh
Two Electron Energy	2233.26939843	Eh
Potential Energy	-2103.53074176	Eh
Kinetic Energy	1049.46325926	Eh
Virial Ratio	2.00438722
Dispersion correction	-0.017993524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.71299	-4.02110	0.69189
y	-5.08306	4.06517	-1.01789
z	-7.84470	6.96370	-0.88100
μ [Debye]			3.84726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06748249	Eh
Final Single Point Energy	-1054.08547602
CPCM Dielectric	-0.03008399	Eh
Nuclear Repulsion	1879.98859387	Eh
Dispersion correction	-0.017993524	Eh

Report data

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