Pyriproxyfen_CONF105_gas

Title:	Pyriproxyfen_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349369
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_CONF105_gas
O	2.320494	1.881070	-0.760946
O	3.153920	-0.261952	0.941812
O	-2.590831	-0.343938	0.365434
N	3.279735	-2.002655	-0.547540
C	4.090109	0.483610	0.170249
C	3.429192	1.065860	-1.075272
C	4.642605	1.550102	1.095206
C	1.124934	1.286257	-0.513071
C	0.386548	1.766934	0.563946
C	0.592536	0.275250	-1.304309
C	-1.381192	0.225361	0.062632
C	2.712711	-1.442720	0.497873
C	-0.860719	1.243286	0.850405
C	-0.657765	-0.252624	-1.014460
C	-3.725889	0.389854	0.207769
C	1.643784	-2.016533	1.194847
C	-3.795763	1.536149	-0.575267
C	-4.860207	-0.079880	0.861495
C	1.176275	-3.233187	0.756128
C	2.817132	-3.182076	-0.956113
C	1.773495	-3.843971	-0.345455
C	-5.005608	2.205832	-0.693501
C	-6.059481	0.598150	0.729647
C	-6.141042	1.747008	-0.045509
H	4.901349	-0.168210	-0.171549
H	4.151164	1.708871	-1.583300
H	3.170941	0.264856	-1.771628
H	5.395931	2.142133	0.575327
H	3.861424	2.226199	1.439997
H	5.116375	1.099056	1.966312
H	0.804800	2.550148	1.182239
H	1.135497	-0.111985	-2.155922
H	-1.425930	1.618132	1.694329
H	-1.067479	-1.044209	-1.627758
H	1.197410	-1.497594	2.031200
H	-2.921349	1.908074	-1.092343
H	-4.791893	-0.974094	1.467172
H	0.344028	-3.705440	1.261133
H	3.312588	-3.610086	-1.820325
H	1.431375	-4.798519	-0.718660
H	-5.054009	3.097678	-1.304565
H	-6.936957	0.226734	1.242691
H	-7.078820	2.276654	-0.142642

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	1.358164
O1	C6	1.411588
O2	C12	1.336398
O2	C5	1.423946
O3	C15	1.360759
O3	C11	1.370772
N4	C12	1.314508
N4	C20	1.331153
C5	H25	1.095356
C5	C7	1.515982
C5	C6	1.525500
C6	H27	1.092343
C6	H26	1.092153
C7	H30	1.089370
C7	H29	1.089143
C7	H28	1.090080
C8	C9	1.391485
C8	C10	1.389835
C9	H31	1.081964
C9	C13	1.382730
C10	C14	1.387774
C10	H32	1.081666
C11	C14	1.382730
C11	C13	1.388398
C12	C16	1.399157
C13	H33	1.082673
C14	H34	1.081946
C15	C18	1.390930
C15	C17	1.389971
C16	H35	1.080756
C16	C19	1.375240
C17	C22	1.387869
C17	H36	1.081802
C18	C23	1.383968
C18	H37	1.082188
C19	C21	1.393992
C19	H38	1.081983
C20	H39	1.084219
C20	C21	1.378472
C21	H40	1.080504
C22	C24	1.385505
C22	H41	1.082188
C23	C24	1.388306
C23	H42	1.082187
C24	H43	1.081382

Total SCF energy

	Value	Units
Total Energy	-1054.05314352	Eh
Nuclear Repulsion	1987.24606748	Eh
Electronic Energy	-3041.29921100	Eh
One Electron Energy	-5380.81528295	Eh
Two Electron Energy	2339.51607195	Eh
Potential Energy	-2103.59312292	Eh
Kinetic Energy	1049.53997940	Eh
Virial Ratio	2.00430014
Dispersion correction	-0.022454987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.24226	-4.93107	0.31119
y	3.04791	-3.30630	-0.25839
z	0.04946	-0.15745	-0.10799
μ [Debye]			1.06413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05314352	Eh
Final Single Point Energy	-1054.07559851
Nuclear Repulsion	1987.24606748	Eh
Dispersion correction	-0.022454987	Eh

Report data

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