Pyriproxyfen_CONF159_gas

Title:	Pyriproxyfen_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349343
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_CONF159_gas
O	2.428180	1.851062	-1.162095
O	2.720151	-0.511592	0.414229
O	-2.735511	2.160996	0.723334
N	3.077159	-2.563374	-0.544781
C	3.812252	0.030967	-0.318081
C	3.565651	1.528364	-0.402344
C	5.134161	-0.272005	0.364647
C	1.191646	1.902676	-0.615158
C	0.900494	1.865571	0.743574
C	0.145413	2.036885	-1.527146
C	-1.449330	2.059639	0.262571
C	2.347784	-1.778862	0.215839
C	-0.418069	1.935441	1.173928
C	-1.163601	2.119598	-1.095154
C	-3.645861	1.217918	0.359877
C	1.172588	-2.195459	0.852770
C	-3.297410	-0.055980	-0.074913
C	-4.984992	1.575890	0.470921
C	0.780464	-3.502691	0.674480
C	2.677327	-3.821175	-0.713929
C	1.546225	-4.347646	-0.126886
C	-4.298344	-0.958268	-0.406342
C	-5.970765	0.661702	0.141500
C	-5.635589	-0.609312	-0.304247
H	3.819625	-0.385727	-1.329358
H	3.542386	1.975441	0.597877
H	4.409628	1.981207	-0.926791
H	5.960622	0.173450	-0.190793
H	5.156985	0.122894	1.381536
H	5.306074	-1.345715	0.406614
H	1.674280	1.753855	1.488210
H	0.372491	2.078494	-2.584311
H	-0.641700	1.895346	2.232101
H	-1.964313	2.224729	-1.816183
H	0.602611	-1.500681	1.454133
H	-2.258886	-0.348288	-0.159152
H	-5.241253	2.569976	0.813246
H	-0.121300	-3.865460	1.150272
H	3.305647	-4.434724	-1.349506
H	1.268568	-5.379018	-0.289752
H	-4.021568	-1.947272	-0.747714
H	-7.010290	0.949978	0.227326
H	-6.408300	-1.318520	-0.567524

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	1.405417
O1	C8	1.353078
O2	C12	1.335661
O2	C5	1.422439
O3	C15	1.360233
O3	C11	1.369977
N4	C20	1.330616
N4	C12	1.313769
C5	C7	1.518339
C5	C6	1.519905
C5	H25	1.093787
C6	H27	1.091975
C6	H26	1.095838
C7	H28	1.090863
C7	H29	1.091114
C7	H30	1.088195
C8	C9	1.390072
C8	C10	1.394395
C9	H31	1.079680
C9	C13	1.388775
C10	C14	1.380933
C10	H32	1.082078
C11	C14	1.388760
C11	C13	1.381845
C12	C16	1.400114
C13	H33	1.082289
C14	H34	1.082624
C15	C18	1.390592
C15	C17	1.390423
C16	C19	1.376374
C16	H35	1.081308
C17	C22	1.387746
C17	H36	1.082161
C18	H37	1.082157
C18	C23	1.384199
C19	C21	1.393745
C19	H38	1.082200
C20	C21	1.378834
C20	H39	1.084060
C21	H40	1.080438
C22	H41	1.082252
C22	C24	1.385791
C23	H42	1.082165
C23	C24	1.387988
C24	H43	1.081376

Total SCF energy

	Value	Units
Total Energy	-1054.05446523	Eh
Nuclear Repulsion	1943.59896699	Eh
Electronic Energy	-2997.65343222	Eh
One Electron Energy	-5293.30159075	Eh
Two Electron Energy	2295.64815853	Eh
Potential Energy	-2103.58804083	Eh
Kinetic Energy	1049.53357560	Eh
Virial Ratio	2.00430752
Dispersion correction	-0.019811318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.41623	-6.87221	0.54402
y	-4.90907	4.26204	-0.64703
z	0.47437	-0.35038	0.12399
μ [Debye]			2.17168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05446523	Eh
Final Single Point Energy	-1054.07427655
Nuclear Repulsion	1943.59896699	Eh
Dispersion correction	-0.019811318	Eh

Report data

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