Pyriproxyfen_CONF183_octanol

Title:	Pyriproxyfen_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349206
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_CONF183_octanol
O	1.532395	0.887076	-0.533595
O	4.572652	-0.840277	0.361580
O	-3.655906	1.947437	0.957101
N	3.521308	-2.781568	-0.284279
C	3.695090	-0.071360	-0.466247
C	2.395344	0.138652	0.299196
C	4.418919	1.220033	-0.780796
C	0.266763	1.107972	-0.120442
C	-0.548274	1.840199	-0.985055
C	-0.255178	0.658704	1.087493
C	-2.381902	1.647579	0.549512
C	4.471818	-2.175901	0.392520
C	-1.860808	2.115651	-0.652448
C	-1.581604	0.921192	1.410681
C	-4.717605	1.755577	0.123062
C	5.420681	-2.856345	1.163951
C	-4.742321	0.783703	-0.870935
C	-5.828334	2.561108	0.345983
C	5.341055	-4.230689	1.210014
C	3.460687	-4.112251	-0.232379
C	4.337348	-4.885999	0.498238
C	-5.886346	0.633857	-1.643593
C	-6.966201	2.391939	-0.427249
C	-7.001439	1.431486	-1.429605
H	3.485015	-0.615722	-1.390920
H	1.947307	-0.829014	0.546661
H	2.593886	0.673845	1.236155
H	4.639247	1.789628	0.123789
H	5.357477	1.017746	-1.297983
H	3.816728	1.847254	-1.436845
H	-0.143937	2.202242	-1.922240
H	0.342897	0.096683	1.791639
H	-2.470371	2.697077	-1.333071
H	-1.983275	0.561581	2.349737
H	6.187447	-2.314381	1.701289
H	-3.889415	0.140735	-1.046972
H	-5.799093	3.313229	1.124745
H	6.055894	-4.793068	1.796808
H	2.660619	-4.574387	-0.799549
H	4.242700	-5.962604	0.512617
H	-5.901935	-0.122861	-2.417702
H	-7.827135	3.022722	-0.246650
H	-7.888391	1.306004	-2.036357

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	1.413634
O1	C8	1.349561
O2	C5	1.430610
O2	C12	1.339782
O3	C11	1.370814
O3	C15	1.363685
N4	C12	1.314671
N4	C20	1.333074
C5	C6	1.522940
C5	H25	1.093381
C5	C7	1.513461
C6	H27	1.097152
C6	H26	1.094693
C7	H30	1.089238
C7	H29	1.090547
C7	H28	1.091447
C8	C10	1.390457
C8	C9	1.395707
C9	C13	1.381755
C9	H31	1.082996
C10	H32	1.081380
C10	C14	1.390236
C11	C13	1.391164
C11	C14	1.381929
C12	C16	1.399447
C13	H33	1.082992
C14	H34	1.082814
C15	C18	1.390069
C15	C17	1.390388
C16	C19	1.377419
C16	H35	1.081844
C17	C22	1.388613
C17	H36	1.082518
C18	H37	1.083056
C18	C23	1.386091
C19	H38	1.082401
C19	C21	1.394089
C20	H39	1.084140
C20	C21	1.378775
C21	H40	1.080853
C22	H41	1.082640
C22	C24	1.387601
C23	H42	1.082456
C23	C24	1.388679
C24	H43	1.081932

Solvation input


CPCM Dielectric	-0.02179811Eh
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	-1054.07758727	Eh
Nuclear Repulsion	1822.77458755	Eh
Electronic Energy	-2876.85217482	Eh
One Electron Energy	-5052.44963057	Eh
Two Electron Energy	2175.59745575	Eh
Potential Energy	-2103.55981254	Eh
Kinetic Energy	1049.48222528	Eh
Virial Ratio	2.00437869
Dispersion correction	-0.017240872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.23814	-4.48113	0.75701
y	-0.65725	-0.26017	-0.91742
z	-2.53557	2.65784	0.12227
μ [Debye]			3.03921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07758727	Eh
Final Single Point Energy	-1054.09482814
CPCM Dielectric	-0.02179811	Eh
Nuclear Repulsion	1822.77458755	Eh
Dispersion correction	-0.017240872	Eh

Report data

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