Pyriproxyfen_CONF69_gas

Title:	Pyriproxyfen_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349253
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_CONF69_gas
O	2.103518	1.339005	0.593416
O	4.198218	-0.406109	-0.201955
O	-3.107007	-0.370276	0.160340
N	2.331885	-1.719097	0.054222
C	3.515532	0.375956	-1.174569
C	2.942983	1.618072	-0.497225
C	4.524287	0.770415	-2.235689
C	0.828161	0.939967	0.396832
C	0.203807	0.835879	-0.841292
C	0.110184	0.620386	1.546375
C	-1.821944	0.100475	0.224206
C	3.532197	-1.368828	0.451544
C	-1.114493	0.412767	-0.923843
C	-1.207154	0.210264	1.462243
C	-4.081951	0.421802	-0.362057
C	4.186308	-1.969491	1.532196
C	-5.215858	-0.224868	-0.840866
C	-3.999581	1.809013	-0.402490
C	3.519645	-2.969901	2.204419
C	1.695782	-2.677739	0.717751
C	2.240099	-3.340995	1.798516
C	-6.264254	0.517423	-1.356812
C	-5.056825	2.537625	-0.928224
C	-6.191157	1.902573	-1.408354
H	2.717612	-0.216759	-1.626180
H	3.765295	2.205205	-0.082384
H	2.444974	2.249454	-1.243768
H	4.049166	1.377319	-3.007071
H	5.349025	1.346263	-1.813495
H	4.939672	-0.112466	-2.719265
H	0.726897	1.056447	-1.761123
H	0.598696	0.693404	2.508983
H	-1.586830	0.320881	-1.893638
H	-1.759725	-0.036678	2.359375
H	5.176726	-1.647400	1.821975
H	-5.266542	-1.305171	-0.803148
H	-3.124077	2.321535	-0.026535
H	3.989555	-3.457456	3.048682
H	0.701770	-2.919147	0.359104
H	1.685862	-4.115508	2.308638
H	-7.142695	0.006377	-1.728660
H	-4.988272	3.617293	-0.955969
H	-7.009701	2.479161	-1.817066

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	1.404307
O1	C8	1.350708
O2	C12	1.340699
O2	C5	1.422555
O3	C15	1.360442
O3	C11	1.370063
N4	C12	1.311984
N4	C20	1.328116
C5	H25	1.091760
C5	C6	1.526257
C5	C7	1.516298
C6	H26	1.092252
C6	H27	1.097261
C7	H29	1.090890
C7	H30	1.088976
C7	H28	1.090460
C8	C9	1.390541
C8	C10	1.392506
C9	H31	1.080908
C9	C13	1.386994
C10	H32	1.081938
C10	C14	1.382265
C11	C14	1.386635
C11	C13	1.384207
C12	C16	1.398737
C13	H33	1.082611
C14	H34	1.082202
C15	C18	1.390242
C15	C17	1.390390
C16	H35	1.081038
C16	C19	1.377368
C17	H36	1.082149
C17	C22	1.384316
C18	H37	1.081910
C18	C23	1.387457
C19	C21	1.392733
C19	H38	1.082269
C20	C21	1.379943
C20	H39	1.083958
C21	H40	1.080404
C22	C24	1.388035
C22	H41	1.082173
C23	C24	1.385830
C23	H42	1.082198
C24	H43	1.081440

Total SCF energy

	Value	Units
Total Energy	-1054.05340892	Eh
Nuclear Repulsion	1947.89767797	Eh
Electronic Energy	-3001.95108690	Eh
One Electron Energy	-5302.19810001	Eh
Two Electron Energy	2300.24701311	Eh
Potential Energy	-2103.59526951	Eh
Kinetic Energy	1049.54186059	Eh
Virial Ratio	2.00429859
Dispersion correction	-0.020783235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.16038	-4.57734	0.58304
y	3.89696	-3.74422	0.15274
z	-6.33692	6.07146	-0.26546
μ [Debye]			1.67398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05340892	Eh
Final Single Point Energy	-1054.07419216
Nuclear Repulsion	1947.89767797	Eh
Dispersion correction	-0.020783235	Eh

Report data

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