Fenpropathrin_CONF272_water

Title:	Fenpropathrin_CONF272_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459554
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF272_water
O	0.458796	1.456878	0.551018
O	0.785404	2.781858	-1.220921
O	-3.008177	-2.558763	-0.327558
N	-1.645726	1.719712	3.078149
C	3.599603	1.453390	-1.450572
C	3.822696	2.433473	-0.344063
C	2.605070	1.504530	-0.295302
C	3.223931	1.920001	-2.838602
C	4.435509	0.192841	-1.520595
C	4.882429	2.168723	0.702414
C	3.643997	3.916412	-0.570021
C	1.232025	2.001535	-0.415695
C	-0.920132	1.816892	0.569502
C	-1.737407	0.883731	-0.289216
C	-1.311828	1.753812	1.978110
C	-1.975900	-0.419572	0.135841
C	-2.199849	1.321929	-1.521961
C	-2.680283	-1.283838	-0.689283
C	-2.905316	0.445315	-2.334924
C	-3.141814	-0.856502	-1.929563
C	-2.245997	-3.245357	0.589361
C	-2.910881	-3.861829	1.637962
C	-0.871802	-3.377972	0.437828
C	-2.189780	-4.627836	2.543917
C	-0.162184	-4.135180	1.358434
C	-0.815047	-4.762244	2.412332
H	2.698946	0.694687	0.419538
H	4.132630	2.017565	-3.435940
H	2.591546	1.180271	-3.332325
H	2.709050	2.873949	-2.880206
H	5.403991	0.401818	-1.979472
H	4.617486	-0.262782	-0.549391
H	3.933999	-0.553674	-2.139207
H	5.863479	2.480965	0.338558
H	4.669752	2.742065	1.606398
H	4.952201	1.122391	0.992355
H	4.594827	4.351133	-0.884625
H	2.904292	4.180904	-1.319282
H	3.355939	4.406555	0.361700
H	-1.065228	2.851008	0.244330
H	-1.627369	-0.750466	1.107179
H	-2.015831	2.337457	-1.845688
H	-3.268316	0.776995	-3.298218
H	-3.690480	-1.540757	-2.564136
H	-3.982907	-3.750760	1.738644
H	-0.357879	-2.902483	-0.388170
H	-2.708671	-5.114869	3.358919
H	0.908731	-4.239506	1.244786
H	-0.255369	-5.354870	3.123424

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	1.352431
O1	C13	1.425270
O2	C12	1.206964
O3	C21	1.375889
O3	C18	1.365208
N4	C15	1.150103
C5	C8	1.511781
C5	C9	1.514142
C5	C7	1.525241
C5	C6	1.494890
C6	C11	1.510662
C6	C10	1.512693
C6	C7	1.532294
C7	C12	1.465183
C7	H27	1.084276
C8	H29	1.091272
C8	H28	1.091817
C8	H30	1.084827
C9	H32	1.088092
C9	H33	1.091548
C9	H31	1.091878
C10	H35	1.091393
C10	H34	1.091946
C10	H36	1.088000
C11	H39	1.091477
C11	H38	1.085593
C11	H37	1.091804
C13	C15	1.463414
C13	H40	1.093703
C13	C14	1.508683
C14	C16	1.391456
C14	C17	1.387635
C16	H41	1.083726
C16	C18	1.387062
C17	H42	1.081646
C17	C19	1.388180
C18	C20	1.390655
C19	C20	1.383827
C19	H43	1.081534
C20	H44	1.082554
C21	C22	1.386244
C21	C23	1.388870
C22	C24	1.388347
C22	H45	1.082457
C23	C25	1.387241
C23	H46	1.082811
C24	C26	1.387541
C24	H47	1.081978
C25	H48	1.081970
C25	C26	1.389295
C26	H49	1.081710

Solvation input


CPCM Dielectric	-0.03177187Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68422769	Eh
Nuclear Repulsion	2234.38642134	Eh
Electronic Energy	-3367.07064904	Eh
One Electron Energy	-5977.81708291	Eh
Two Electron Energy	2610.74643387	Eh
Potential Energy	-2260.33310631	Eh
Kinetic Energy	1127.64887862	Eh
Virial Ratio	2.00446535
Dispersion correction	-0.023625417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.21094	-30.58321	1.62773
y	7.37718	-7.94010	-0.56292
z	-9.14385	7.99130	-1.15255
μ [Debye]			5.26757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68422769	Eh
Final Single Point Energy	-1132.70785311
CPCM Dielectric	-0.03177187	Eh
Nuclear Repulsion	2234.38642134	Eh
Dispersion correction	-0.023625417	Eh

Report data

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