Pyriproxyfen_CONF165_gas

Title:	Pyriproxyfen_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349336
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_CONF165_gas
O	2.165964	1.885110	-0.365437
O	2.758570	-0.665087	0.723511
O	-3.041259	0.158680	-0.828615
N	4.114166	-2.102436	-0.439287
C	3.752668	0.349195	0.654074
C	3.015408	1.676286	0.735582
C	4.761200	0.199560	1.778122
C	0.889514	1.435448	-0.379845
C	0.244188	1.509443	-1.611555
C	0.185998	0.953923	0.720570
C	-1.765253	0.622065	-0.648626
C	2.933097	-1.810360	0.056744
C	-1.074340	1.112354	-1.745095
C	-1.132549	0.547303	0.581806
C	-4.060124	0.671139	-0.087700
C	1.814136	-2.641126	-0.067929
C	-5.177819	-0.139937	0.072271
C	-4.038624	1.947748	0.462195
C	1.976001	-3.828167	-0.745125
C	4.250761	-3.251549	-1.095685
C	3.222998	-4.153225	-1.275812
C	-6.272252	0.328433	0.779214
C	-5.141962	2.400361	1.171251
C	-6.261335	1.599595	1.336188
H	4.270023	0.291257	-0.307841
H	2.493266	1.773927	1.693757
H	3.753393	2.480488	0.699149
H	5.496978	1.004252	1.742804
H	4.276650	0.225382	2.755276
H	5.296856	-0.742915	1.683195
H	0.788498	1.884337	-2.468347
H	0.646579	0.858607	1.692542
H	-1.565732	1.168772	-2.707538
H	-1.663336	0.162628	1.443619
H	0.861038	-2.335652	0.341199
H	-5.180622	-1.130316	-0.364053
H	-3.175869	2.588523	0.336457
H	1.134806	-4.497269	-0.870136
H	5.239322	-3.454556	-1.491539
H	3.385598	-5.075154	-1.815177
H	-7.138707	-0.309046	0.897689
H	-5.122417	3.396231	1.594357
H	-7.116229	1.961663	1.890859

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	1.406202
O1	C8	1.353414
O2	C5	1.421907
O2	C12	1.336671
O3	C15	1.360020
O3	C11	1.369421
N4	C12	1.313879
N4	C20	1.330405
C5	C6	1.520318
C5	H25	1.093752
C5	C7	1.517568
C6	H26	1.095566
C6	H27	1.092104
C7	H28	1.090938
C7	H29	1.091002
C7	H30	1.088208
C8	C10	1.392018
C8	C9	1.392491
C9	C13	1.383484
C9	H31	1.082087
C10	C14	1.386781
C10	H32	1.079791
C11	C14	1.385593
C11	C13	1.385636
C12	C16	1.399210
C13	H33	1.082102
C14	H34	1.082789
C15	C17	1.390208
C15	C18	1.390172
C16	H35	1.081247
C16	C19	1.376176
C17	H36	1.082237
C17	C22	1.384530
C18	C23	1.387434
C18	H37	1.082011
C19	C21	1.393662
C19	H38	1.082097
C20	H39	1.084050
C20	C21	1.379044
C21	H40	1.080420
C22	H41	1.082201
C22	C24	1.387873
C23	H42	1.082200
C23	C24	1.386155
C24	H43	1.081479

Total SCF energy

	Value	Units
Total Energy	-1054.05408488	Eh
Nuclear Repulsion	1917.23614685	Eh
Electronic Energy	-2971.29023172	Eh
One Electron Energy	-5240.70858464	Eh
Two Electron Energy	2269.41835292	Eh
Potential Energy	-2103.58464139	Eh
Kinetic Energy	1049.53055651	Eh
Virial Ratio	2.00431005
Dispersion correction	-0.019446177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.32512	-5.87236	0.45276
y	0.95645	-1.14354	-0.18709
z	6.24115	-5.80208	0.43907
μ [Debye]			1.67214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05408488	Eh
Final Single Point Energy	-1054.07353105
Nuclear Repulsion	1917.23614685	Eh
Dispersion correction	-0.019446177	Eh

Report data

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