Pyriproxyfen_CONF472_water

Title:	Pyriproxyfen_CONF472_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349018
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_CONF472_water
O	1.797544	0.257752	-0.357420
O	4.306195	-0.599006	0.442216
O	-3.265111	2.104845	0.769254
N	3.454519	-2.399026	-0.728926
C	4.147110	0.281559	-0.677130
C	2.907928	1.127497	-0.464007
C	5.384049	1.149313	-0.760957
C	0.575436	0.773614	-0.099071
C	-0.446566	-0.151739	0.118859
C	0.289868	2.132387	-0.043773
C	-2.014366	1.633705	0.438629
C	3.820569	-1.852026	0.410073
C	-1.732317	0.272382	0.392961
C	-1.009449	2.556181	0.216972
C	-4.371541	1.583234	0.152320
C	3.767639	-2.524270	1.635753
C	-5.544681	1.560082	0.895975
C	-4.360988	1.139063	-1.164791
C	3.293423	-3.818139	1.640460
C	2.992649	-3.649305	-0.705311
C	2.886914	-4.404249	0.443596
C	-6.713058	1.087546	0.316825
C	-5.536242	0.659535	-1.726726
C	-6.714814	0.628071	-0.993430
H	4.043046	-0.296279	-1.596079
H	3.012792	1.734173	0.443044
H	2.794916	1.808186	-1.314713
H	6.271068	0.542855	-0.940689
H	5.290606	1.849908	-1.590735
H	5.537437	1.726539	0.151775
H	-0.224971	-1.211094	0.081658
H	1.054553	2.879065	-0.208699
H	-2.507870	-0.461274	0.573196
H	-1.228238	3.615705	0.254261
H	4.086990	-2.035929	2.546583
H	-5.540697	1.912791	1.919620
H	-3.453826	1.164954	-1.754681
H	3.233972	-4.368321	2.570343
H	2.694430	-4.062047	-1.661961
H	2.503344	-5.413735	0.407144
H	-7.624531	1.071668	0.899978
H	-5.525688	0.311434	-2.751357
H	-7.625678	0.252226	-1.439702

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	1.414486
O1	C8	1.351446
O2	C5	1.433052
O2	C12	1.344219
O3	C11	1.376826
O3	C15	1.369990
N4	C20	1.333071
N4	C12	1.315492
C5	C6	1.515455
C5	H25	1.090501
C5	C7	1.513288
C6	H26	1.096264
C6	H27	1.095358
C7	H29	1.089998
C7	H28	1.089448
C7	H30	1.090778
C8	C9	1.395801
C8	C10	1.389558
C9	H31	1.082923
C9	C13	1.381364
C10	H32	1.081421
C10	C14	1.391335
C11	C14	1.382010
C11	C13	1.390984
C12	C16	1.398930
C13	H33	1.082690
C14	H34	1.082520
C15	C18	1.390029
C15	C17	1.389178
C16	H35	1.081699
C16	C19	1.378042
C17	C22	1.387015
C17	H36	1.082714
C18	H37	1.082397
C18	C23	1.388143
C19	C21	1.393290
C19	H38	1.082089
C20	C21	1.378807
C20	H39	1.083730
C21	H40	1.080517
C22	H41	1.082175
C22	C24	1.388484
C23	H42	1.082199
C23	C24	1.388433
C24	H43	1.081708

Solvation input


CPCM Dielectric	-0.02999415Eh
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	-1054.06748337	Eh
Nuclear Repulsion	1870.66013242	Eh
Electronic Energy	-2924.72761579	Eh
One Electron Energy	-5148.99316111	Eh
Two Electron Energy	2224.26554532	Eh
Potential Energy	-2103.53334282	Eh
Kinetic Energy	1049.46585945	Eh
Virial Ratio	2.00438473
Dispersion correction	-0.017941531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.43193	-6.03722	0.39471
y	1.08979	-1.17170	-0.08191
z	-3.21057	3.04701	-0.16356
μ [Debye]			1.10578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06748337	Eh
Final Single Point Energy	-1054.0854249
CPCM Dielectric	-0.02999415	Eh
Nuclear Repulsion	1870.66013242	Eh
Dispersion correction	-0.017941531	Eh

Report data

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