Fenpropathrin_CONF254_gas

Title:	Fenpropathrin_CONF254_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413009
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF254_gas
O	0.227355	2.369415	-0.326475
O	1.584946	0.650848	-0.767261
O	-1.691223	-2.836791	1.241274
N	-2.712437	3.266673	-1.525354
C	3.683152	2.238992	0.951385
C	3.864101	2.809989	-0.419416
C	2.458716	2.695643	0.164992
C	3.935440	0.771242	1.211886
C	4.027135	3.069699	2.169584
C	4.387238	4.220217	-0.590585
C	4.297574	1.927875	-1.568390
C	1.439581	1.770347	-0.356205
C	-0.878185	1.580205	-0.737453
C	-1.381891	0.705210	0.385109
C	-1.901506	2.534326	-1.172061
C	-1.314545	-0.672524	0.258724
C	-1.872566	1.282869	1.550850
C	-1.764720	-1.479477	1.297647
C	-2.297832	0.468916	2.585910
C	-2.254391	-0.911862	2.463433
C	-2.017035	-3.487160	0.084688
C	-1.245840	-4.585851	-0.264305
C	-3.106519	-3.113006	-0.692620
C	-1.571103	-5.316888	-1.396440
C	-3.413268	-3.847329	-1.827774
C	-2.650733	-4.949638	-2.185697
H	2.033720	3.636140	0.497675
H	3.354151	0.436393	2.072536
H	3.687672	0.116552	0.383831
H	4.990129	0.624124	1.452924
H	3.521946	2.670674	3.050214
H	5.100728	3.037993	2.364343
H	3.738355	4.114901	2.081308
H	5.478201	4.231549	-0.549532
H	4.090316	4.615890	-1.563121
H	4.022152	4.915046	0.162873
H	5.387495	1.868876	-1.589590
H	3.909607	0.915777	-1.530703
H	3.977138	2.362450	-2.516857
H	-0.613739	0.959655	-1.599535
H	-0.901490	-1.116773	-0.638337
H	-1.927936	2.359615	1.648234
H	-2.682713	0.910526	3.495192
H	-2.595847	-1.552518	3.265731
H	-0.401956	-4.862997	0.353487
H	-3.715703	-2.262404	-0.414448
H	-0.969321	-6.174869	-1.665330
H	-4.262298	-3.556017	-2.431880
H	-2.898362	-5.519016	-3.071101

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	C12	1.352501
O1	C13	1.419146
O2	C12	1.201406
O3	C18	1.360471
O3	C21	1.366318
N4	C15	1.148372
C5	C8	1.511886
C5	C7	1.525184
C5	C9	1.514070
C5	C6	1.495953
C6	C7	1.526340
C6	C10	1.513841
C6	C11	1.512007
C7	H27	1.084359
C7	C12	1.471888
C8	H29	1.084289
C8	H30	1.091839
C8	H28	1.091210
C9	H33	1.087949
C9	H32	1.091576
C9	H31	1.090846
C10	H35	1.091121
C10	H34	1.091794
C10	H36	1.088014
C11	H39	1.091386
C11	H37	1.091723
C11	H38	1.084565
C13	H40	1.094623
C13	C14	1.509795
C13	C15	1.465065
C14	C17	1.390469
C14	C16	1.385157
C16	C18	1.390393
C16	H41	1.082908
C17	H42	1.082558
C17	C19	1.383734
C18	C20	1.386009
C19	C20	1.386880
C19	H43	1.081641
C20	H44	1.081996
C21	C23	1.389667
C21	C22	1.386961
C22	C24	1.386341
C22	H45	1.081951
C23	H46	1.082593
C23	C25	1.386326
C24	C26	1.386867
C24	H47	1.081931
C25	C26	1.387319
C25	H48	1.081970
C26	H49	1.081412

Total SCF energy

	Value	Units
Total Energy	-1132.67570483	Eh
Nuclear Repulsion	2219.79539003	Eh
Electronic Energy	-3352.47109486	Eh
One Electron Energy	-5948.19793496	Eh
Two Electron Energy	2595.72684010	Eh
Potential Energy	-2260.40541448	Eh
Kinetic Energy	1127.72970965	Eh
Virial Ratio	2.00438580
Dispersion correction	-0.023519455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.21159	-29.08299	1.12860
y	9.85817	-10.26863	-0.41046
z	2.60099	-1.99944	0.60154
μ [Debye]			3.41403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67570483	Eh
Final Single Point Energy	-1132.69922429
Nuclear Repulsion	2219.79539003	Eh
Dispersion correction	-0.023519455	Eh

Report data

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