Pyriproxyfen_CONF58_octanol

Title:	Pyriproxyfen_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349125
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_CONF58_octanol
O	2.237331	1.307019	1.023678
O	4.143760	-0.612317	0.279494
O	-2.644082	0.421438	-1.357977
N	2.229792	-1.625019	-0.499350
C	3.945208	0.528543	-0.559817
C	3.395395	1.665356	0.294724
C	5.288437	0.905337	-1.147090
C	1.046752	1.159844	0.395780
C	0.052972	0.507526	1.124978
C	0.763820	1.604606	-0.889364
C	-1.465727	0.711775	-0.719114
C	3.170892	-1.526370	0.413109
C	-1.193352	0.277235	0.573624
C	-0.494301	1.385008	-1.437711
C	-3.843456	0.593722	-0.732315
C	3.242090	-2.360955	1.533357
C	-4.866137	-0.267910	-1.111531
C	-4.078816	1.601394	0.195901
C	2.263338	-3.319607	1.683379
C	1.285358	-2.549250	-0.335646
C	1.249836	-3.421214	0.732747
C	-6.129849	-0.116630	-0.562161
C	-5.347674	1.733859	0.744211
C	-6.377105	0.880759	0.371807
H	3.252566	0.280357	-1.365450
H	4.132244	1.941215	1.051612
H	3.231812	2.550146	-0.328707
H	5.189166	1.785927	-1.782125
H	6.020086	1.131424	-0.369391
H	5.681827	0.097349	-1.764122
H	0.272613	0.154073	2.124990
H	1.502911	2.117722	-1.489688
H	-1.939958	-0.254985	1.150049
H	-0.706463	1.725795	-2.443435
H	4.039772	-2.244307	2.254908
H	-4.668743	-1.047269	-1.837170
H	-3.290497	2.283115	0.489515
H	2.281588	-3.980274	2.540560
H	0.520939	-2.587631	-1.103600
H	0.460267	-4.153992	0.821525
H	-6.923057	-0.788857	-0.863519
H	-5.530036	2.519284	1.466433
H	-7.363281	0.993636	0.802554

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	1.414529
O1	C8	1.354029
O2	C12	1.341573
O2	C5	1.430184
O3	C11	1.371482
O3	C15	1.363684
N4	C12	1.314527
N4	C20	1.331525
C5	H25	1.091052
C5	C7	1.513647
C5	C6	1.524755
C6	H27	1.094659
C6	H26	1.091753
C7	H28	1.090212
C7	H29	1.091440
C7	H30	1.090105
C8	C10	1.389050
C8	C9	1.394578
C9	H31	1.083141
C9	C13	1.382154
C10	H32	1.081634
C10	C14	1.389884
C11	C14	1.383218
C11	C13	1.390750
C12	C16	1.398770
C13	H33	1.083026
C14	H34	1.082880
C15	C18	1.390101
C15	C17	1.389997
C16	H35	1.081915
C16	C19	1.378215
C17	C22	1.386240
C17	H36	1.083013
C18	C23	1.388593
C18	H37	1.082774
C19	C21	1.393274
C19	H38	1.082392
C20	C21	1.379510
C20	H39	1.084234
C21	H40	1.080863
C22	H41	1.082536
C22	C24	1.388602
C23	C24	1.387873
C23	H42	1.082475
C24	H43	1.082048

Solvation input


CPCM Dielectric	-0.02515717Eh
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	-1054.07464375	Eh
Nuclear Repulsion	1963.04481980	Eh
Electronic Energy	-3017.11946355	Eh
One Electron Energy	-5333.74542623	Eh
Two Electron Energy	2316.62596269	Eh
Potential Energy	-2103.56146780	Eh
Kinetic Energy	1049.48682405	Eh
Virial Ratio	2.00437149
Dispersion correction	-0.021374392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.84816	-5.50658	0.34158
y	2.51033	-2.32863	0.18170
z	-0.51481	0.81965	0.30483
μ [Debye]			1.25199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07464375	Eh
Final Single Point Energy	-1054.09601814
CPCM Dielectric	-0.02515717	Eh
Nuclear Repulsion	1963.0448198	Eh
Dispersion correction	-0.021374392	Eh

Report data

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