Pyriproxyfen_CONF503_octanol

Title:	Pyriproxyfen_CONF503_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349136
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_CONF503_octanol
O	1.050906	-0.072247	0.341293
O	3.418141	-1.456160	-0.066855
O	-3.823825	1.917034	-1.253070
N	5.647995	-1.714709	0.426636
C	3.408790	-0.200553	0.620305
C	2.260159	0.592934	0.038428
C	3.302146	-0.396988	2.121456
C	-0.116209	0.476606	-0.054183
C	-0.229855	1.675531	-0.749230
C	-1.272631	-0.234764	0.269441
C	-2.625472	1.438060	-0.791438
C	4.544960	-2.173780	-0.123369
C	-1.485386	2.154181	-1.106515
C	-2.518238	0.234818	-0.101047
C	-4.936722	1.893182	-0.464372
C	4.473004	-3.401517	-0.792645
C	-6.152709	1.729398	-1.116370
C	-4.894755	2.075580	0.913404
C	5.620977	-4.158393	-0.867746
C	6.750505	-2.459822	0.344192
C	6.796296	-3.685361	-0.285523
C	-7.331133	1.748795	-0.386056
C	-6.082671	2.081582	1.632066
C	-7.303252	1.918834	0.991670
H	4.321025	0.356663	0.388511
H	2.279071	1.597534	0.476218
H	2.386706	0.698788	-1.045287
H	2.437520	-1.001577	2.394828
H	4.194056	-0.880194	2.517560
H	3.207924	0.571204	2.615761
H	0.639150	2.258593	-1.021999
H	-1.189299	-1.171355	0.806906
H	-1.566814	3.088513	-1.647872
H	-3.398110	-0.345990	0.146267
H	3.542752	-3.735144	-1.232824
H	-6.171930	1.590734	-2.190227
H	-3.953219	2.217112	1.429059
H	5.605412	-5.113710	-1.376378
H	7.638096	-2.048110	0.811271
H	7.715707	-4.252396	-0.322621
H	-8.275279	1.621322	-0.900031
H	-6.047970	2.222159	2.704889
H	-8.223689	1.927313	1.560358

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	1.412971
O1	C8	1.348999
O2	C5	1.431372
O2	C12	1.337121
O3	C15	1.364241
O3	C11	1.370609
N4	C20	1.333236
N4	C12	1.315271
C5	C7	1.517700
C5	H25	1.093797
C5	C6	1.512467
C6	H26	1.096010
C6	H27	1.096201
C7	H29	1.088986
C7	H30	1.091151
C7	H28	1.089880
C8	C10	1.395741
C8	C9	1.390477
C9	H31	1.081450
C9	C13	1.390366
C10	C14	1.381776
C10	H32	1.083058
C11	C14	1.391377
C11	C13	1.382714
C12	C16	1.400159
C13	H33	1.082901
C14	H34	1.082902
C15	C18	1.390430
C15	C17	1.389443
C16	H35	1.081866
C16	C19	1.377078
C17	C22	1.386513
C17	H36	1.082943
C18	H37	1.082784
C18	C23	1.388400
C19	C21	1.394316
C19	H38	1.082395
C20	C21	1.378617
C20	H39	1.084199
C21	H40	1.080843
C22	C24	1.388459
C22	H41	1.082512
C23	C24	1.387952
C23	H42	1.082550
C24	H43	1.081981

Solvation input


CPCM Dielectric	-0.02441622Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07817098	Eh
Nuclear Repulsion	1811.06655515	Eh
Electronic Energy	-2865.14472613	Eh
One Electron Energy	-5029.29627198	Eh
Two Electron Energy	2164.15154585	Eh
Potential Energy	-2103.56316723	Eh
Kinetic Energy	1049.48499625	Eh
Virial Ratio	2.00437660
Dispersion correction	-0.017104428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.80693	-4.02598	0.78095
y	-0.23923	0.09382	-0.14540
z	5.85815	-5.67830	0.17985
μ [Debye]			2.07023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07817098	Eh
Final Single Point Energy	-1054.09527541
CPCM Dielectric	-0.02441622	Eh
Nuclear Repulsion	1811.06655515	Eh
Dispersion correction	-0.017104428	Eh

Report data

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