Pyriproxyfen_CONF20_gas

Title:	Pyriproxyfen_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349322
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_CONF20_gas
O	2.496123	1.961045	-1.112207
O	3.236797	-0.313606	0.702329
O	-2.238132	0.315712	1.163005
N	2.388820	-1.794861	-0.840611
C	4.089913	0.289695	-0.269416
C	3.701507	1.755434	-0.409805
C	5.521977	0.148001	0.212318
C	1.323727	1.592214	-0.525842
C	0.458513	0.796344	-1.266356
C	0.951423	1.998560	0.748640
C	-1.107541	0.776202	0.546240
C	2.339496	-1.242983	0.349926
C	-0.752972	0.387025	-0.737381
C	-0.262473	1.592054	1.280761
C	-3.422795	0.290309	0.493019
C	1.377636	-1.572595	1.310826
C	-4.293265	-0.748453	0.796616
C	-3.794452	1.272069	-0.418432
C	0.424179	-2.502872	0.968863
C	1.463703	-2.697600	-1.153183
C	0.455862	-3.086090	-0.295803
C	-5.538284	-0.801162	0.190902
C	-5.040541	1.201786	-1.022266
C	-5.917786	0.169361	-0.724601
H	3.970692	-0.210904	-1.232341
H	3.690083	2.228424	0.580241
H	4.466278	2.265680	-0.998581
H	5.677786	0.650398	1.168307
H	5.779312	-0.902764	0.337433
H	6.215546	0.575421	-0.512265
H	0.754986	0.474864	-2.255585
H	1.600350	2.631878	1.339124
H	-1.400438	-0.259308	-1.315322
H	-0.551205	1.899294	2.277517
H	1.379441	-1.082081	2.273423
H	-3.990420	-1.503916	1.509818
H	-3.121336	2.086442	-0.652725
H	-0.349561	-2.767013	1.677419
H	1.538802	-3.127292	-2.145976
H	-0.278619	-3.817412	-0.601318
H	-6.212839	-1.612056	0.432795
H	-5.327502	1.968726	-1.729728
H	-6.888020	0.123299	-1.200028

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	1.410176
O1	C8	1.361754
O2	C5	1.426908
O2	C12	1.339059
O3	C15	1.361232
O3	C11	1.367730
N4	C20	1.329842
N4	C12	1.313157
C5	C6	1.522813
C5	C7	1.517548
C5	H25	1.091805
C6	H26	1.097288
C6	H27	1.091734
C7	H29	1.089028
C7	H28	1.091144
C7	H30	1.090296
C8	C9	1.389376
C8	C10	1.388536
C9	H31	1.081582
C9	C13	1.383854
C10	H32	1.082067
C10	C14	1.386342
C11	C14	1.385379
C11	C13	1.387394
C12	C16	1.398981
C13	H33	1.082116
C14	H34	1.082259
C15	C18	1.390225
C15	C17	1.388854
C16	H35	1.080370
C16	C19	1.375294
C17	H36	1.082172
C17	C22	1.385547
C18	H37	1.082212
C18	C23	1.386468
C19	H38	1.081894
C19	C21	1.393028
C20	H39	1.084395
C20	C21	1.379046
C21	H40	1.080571
C22	C24	1.387113
C22	H41	1.082167
C23	C24	1.387107
C23	H42	1.082149
C24	H43	1.081437

Total SCF energy

	Value	Units
Total Energy	-1054.05011630	Eh
Nuclear Repulsion	2029.25903782	Eh
Electronic Energy	-3083.30915412	Eh
One Electron Energy	-5464.97690489	Eh
Two Electron Energy	2381.66775078	Eh
Potential Energy	-2103.59664386	Eh
Kinetic Energy	1049.54652756	Eh
Virial Ratio	2.00429099
Dispersion correction	-0.023998204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.58674	-6.45218	0.13456
y	-0.40753	0.25931	-0.14821
z	-0.98317	1.08034	0.09717
μ [Debye]			0.56561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0501163	Eh
Final Single Point Energy	-1054.0741145
Nuclear Repulsion	2029.25903782	Eh
Dispersion correction	-0.023998204	Eh

Report data

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