Pyriproxyfen_CONF102_water

Title:	Pyriproxyfen_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349099
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_CONF102_water
O	2.341467	1.923004	-0.758730
O	3.043766	-0.308570	0.955791
O	-2.590133	-0.390480	0.109360
N	3.361678	-2.055099	-0.511786
C	4.027523	0.489116	0.288413
C	3.469218	1.090018	-0.993121
C	4.468563	1.533333	1.291985
C	1.131143	1.318711	-0.572219
C	0.366433	1.731050	0.514387
C	0.626257	0.361600	-1.444219
C	-1.376677	0.217616	-0.129172
C	2.674140	-1.499205	0.462458
C	-0.886417	1.185936	0.736105
C	-0.628894	-0.188396	-1.220461
C	-3.717128	0.389004	0.141889
C	1.549496	-2.089733	1.048440
C	-3.850900	1.545844	-0.616692
C	-4.758550	-0.050653	0.949339
C	1.145403	-3.315762	0.569136
C	2.954800	-3.243341	-0.963625
C	1.861150	-3.917172	-0.464853
C	-5.039158	2.261424	-0.556805
C	-5.941516	0.671783	0.993019
C	-6.087812	1.832625	0.244848
H	4.885071	-0.126842	0.004037
H	4.237291	1.726577	-1.434294
H	3.245066	0.309799	-1.722850
H	5.232186	2.169704	0.849307
H	3.645116	2.168835	1.615369
H	4.901739	1.064219	2.174059
H	0.759578	2.474469	1.196229
H	1.192250	0.039163	-2.308601
H	-1.468856	1.504870	1.591897
H	-1.018927	-0.935537	-1.899571
H	1.016574	-1.586406	1.843964
H	-3.046478	1.890267	-1.253865
H	-4.641090	-0.952763	1.536323
H	0.276595	-3.802275	0.992301
H	3.545116	-3.672125	-1.764542
H	1.574391	-4.876815	-0.870155
H	-5.142112	3.161102	-1.149269
H	-6.749923	0.326277	1.623962
H	-7.009440	2.397200	0.285920

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	1.365592
O1	C6	1.421488
O2	C12	1.340751
O2	C5	1.431598
O3	C15	1.370683
O3	C11	1.378098
N4	C20	1.334776
N4	C12	1.315628
C5	C7	1.513956
C5	C6	1.521551
C5	H25	1.093464
C6	H27	1.091554
C6	H26	1.090769
C7	H30	1.088928
C7	H29	1.089268
C7	H28	1.088142
C8	C9	1.391229
C8	C10	1.389732
C9	H31	1.082656
C9	C13	1.384175
C10	C14	1.388513
C10	H32	1.082345
C11	C14	1.383812
C11	C13	1.388057
C12	C16	1.398900
C13	H33	1.083205
C14	H34	1.082375
C15	C18	1.389184
C15	C17	1.389827
C16	H35	1.081759
C16	C19	1.377015
C17	C22	1.388380
C17	H36	1.082456
C18	C23	1.386806
C18	H37	1.082659
C19	C21	1.393959
C19	H38	1.081938
C20	H39	1.083419
C20	C21	1.378003
C21	H40	1.080470
C22	H41	1.082143
C22	C24	1.387873
C23	C24	1.388782
C23	H42	1.082121
C24	H43	1.081587

Solvation input


CPCM Dielectric	-0.02735467Eh
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	-1054.06446047	Eh
Nuclear Repulsion	1982.46115649	Eh
Electronic Energy	-3036.52561696	Eh
One Electron Energy	-5372.62328815	Eh
Two Electron Energy	2336.09767119	Eh
Potential Energy	-2103.55232385	Eh
Kinetic Energy	1049.48786338	Eh
Virial Ratio	2.00436079
Dispersion correction	-0.022325696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.10018	-4.92488	0.17530
y	3.19546	-3.52236	-0.32690
z	1.09723	-1.30004	-0.20282
μ [Debye]			1.07459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06446047	Eh
Final Single Point Energy	-1054.08678617
CPCM Dielectric	-0.02735467	Eh
Nuclear Repulsion	1982.46115649	Eh
Dispersion correction	-0.022325696	Eh

Report data

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