Pyriproxyfen_CONF306_water

Title:	Pyriproxyfen_CONF306_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349050
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_CONF306_water
O	1.523391	1.157246	1.185535
O	3.739036	-0.538971	0.782194
O	-3.399707	0.290770	-1.139488
N	3.638385	-2.326551	-0.669587
C	3.330848	0.357409	-0.257194
C	2.673586	1.529562	0.446776
C	4.521702	0.829277	-1.067491
C	0.346038	0.959422	0.542978
C	0.131957	1.168572	-0.815416
C	-0.714391	0.528204	1.342093
C	-2.175385	0.541921	-0.558309
C	3.932176	-1.838877	0.516535
C	-1.133069	0.967723	-1.358017
C	-1.966115	0.316435	0.796865
C	-4.498643	0.979693	-0.700697
C	4.442702	-2.615151	1.563611
C	-5.733645	0.384603	-0.930934
C	-4.419971	2.224642	-0.087280
C	4.641380	-3.957816	1.331091
C	3.836612	-3.630485	-0.875897
C	4.331819	-4.490318	0.080290
C	-6.892494	1.038360	-0.540556
C	-5.590044	2.862536	0.304894
C	-6.828722	2.277115	0.085073
H	2.614994	-0.143718	-0.912301
H	3.363962	1.958100	1.175480
H	2.449557	2.315945	-0.278855
H	5.238446	1.367053	-0.444845
H	5.037322	-0.004035	-1.542090
H	4.188744	1.502517	-1.857885
H	0.921584	1.495618	-1.477415
H	-0.552197	0.355083	2.398533
H	-1.291706	1.139543	-2.414985
H	-2.774509	-0.025301	1.431176
H	4.672351	-2.167731	2.521222
H	-5.785044	-0.583556	-1.413061
H	-3.465288	2.703796	0.086710
H	5.036082	-4.589041	2.116400
H	3.582939	-3.997713	-1.863368
H	4.475142	-5.538045	-0.141809
H	-7.850718	0.568790	-0.721224
H	-5.524065	3.830425	0.784666
H	-7.734447	2.780672	0.395455

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	1.416804
O1	C8	1.355793
O2	C5	1.431936
O2	C12	1.340759
O3	C11	1.378336
O3	C15	1.369238
N4	C12	1.315684
N4	C20	1.334954
C5	C6	1.517073
C5	C7	1.515709
C5	H25	1.092127
C6	H27	1.093219
C6	H26	1.091455
C7	H28	1.091152
C7	H29	1.088815
C7	H30	1.090337
C8	C10	1.396081
C8	C9	1.390974
C9	H31	1.081070
C9	C13	1.391060
C10	H32	1.082748
C10	C14	1.381641
C11	C13	1.381037
C11	C14	1.389653
C12	C16	1.399859
C13	H33	1.082529
C14	H34	1.082883
C15	C18	1.390096
C15	C17	1.390098
C16	H35	1.081639
C16	C19	1.377058
C17	H36	1.082784
C17	C22	1.386623
C18	H37	1.082257
C18	C23	1.389165
C19	H38	1.082102
C19	C21	1.394234
C20	C21	1.377983
C20	H39	1.083654
C21	H40	1.080556
C22	C24	1.389242
C22	H41	1.082280
C23	C24	1.387574
C23	H42	1.082286
C24	H43	1.081778

Solvation input


CPCM Dielectric	-0.03022033Eh
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	-1054.06780399	Eh
Nuclear Repulsion	1859.87601336	Eh
Electronic Energy	-2913.94381735	Eh
One Electron Energy	-5127.19718732	Eh
Two Electron Energy	2213.25336997	Eh
Potential Energy	-2103.52591891	Eh
Kinetic Energy	1049.45811492	Eh
Virial Ratio	2.00439245
Dispersion correction	-0.017949493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.56671	-5.60714	0.95957
y	3.33357	-3.12898	0.20458
z	-1.98927	1.98470	-0.00457
μ [Debye]			2.49387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06780399	Eh
Final Single Point Energy	-1054.08575348
CPCM Dielectric	-0.03022033	Eh
Nuclear Repulsion	1859.87601336	Eh
Dispersion correction	-0.017949493	Eh

Report data

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