Fenpropathrin_CONF493_water

Title:	Fenpropathrin_CONF493_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412771
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_CONF493_water
O	0.362145	1.828354	-0.022594
O	1.878088	1.157055	-1.528940
O	-3.429047	-2.567665	0.496052
N	-1.836136	3.298062	-2.065353
C	3.909387	1.764270	0.838047
C	3.863936	3.021781	0.033776
C	2.552702	2.356269	0.450354
C	4.388917	0.468468	0.227942
C	4.237949	1.820838	2.313959
C	4.145750	4.353016	0.696333
C	4.312504	3.036311	-1.409150
C	1.629344	1.715566	-0.489402
C	-0.706102	1.306629	-0.796888
C	-1.702916	0.642987	0.119862
C	-1.330458	2.425906	-1.510921
C	-2.073916	-0.669303	-0.132132
C	-2.239503	1.338166	1.198470
C	-2.982843	-1.293473	0.714704
C	-3.146548	0.702681	2.029993
C	-3.517966	-0.614191	1.798512
C	-2.574944	-3.517454	-0.013195
C	-3.074841	-4.360398	-0.994144
C	-1.283299	-3.675972	0.472836
C	-2.271807	-5.377616	-1.491086
C	-0.488451	-4.689668	-0.041795
C	-0.975892	-5.543178	-1.022872
H	2.040137	2.852828	1.266314
H	3.914535	-0.380089	0.724148
H	4.207112	0.368041	-0.837534
H	5.465534	0.375315	0.384291
H	3.865072	0.926822	2.816777
H	5.319172	1.854460	2.462227
H	3.805361	2.680589	2.821140
H	3.710500	4.445309	1.689197
H	5.221829	4.515214	0.785642
H	3.741056	5.165051	0.089556
H	4.198059	2.095169	-1.937087
H	3.766455	3.797396	-1.969219
H	5.370684	3.302942	-1.448664
H	-0.353474	0.592628	-1.545858
H	-1.658440	-1.192505	-0.984792
H	-1.958003	2.365951	1.390082
H	-3.566924	1.232670	2.873850
H	-4.223862	-1.110405	2.451950
H	-4.084286	-4.225457	-1.360888
H	-0.897635	-3.024396	1.246621
H	-2.663128	-6.037383	-2.254071
H	0.517745	-4.815113	0.335585
H	-0.350762	-6.333034	-1.417016

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	1.355147
O1	C13	1.418760
O2	C12	1.206005
O3	C21	1.375109
O3	C18	1.367652
N4	C15	1.150548
C5	C9	1.513099
C5	C8	1.510391
C5	C7	1.530151
C5	C6	1.493403
C6	C7	1.528325
C6	C11	1.511112
C6	C10	1.513469
C7	H27	1.084013
C7	C12	1.465002
C8	H30	1.091891
C8	H29	1.085531
C8	H28	1.091470
C9	H32	1.091859
C9	H31	1.091388
C9	H33	1.087905
C10	H35	1.091893
C10	H34	1.087998
C10	H36	1.091493
C11	H37	1.085156
C11	H39	1.091970
C11	H38	1.091374
C13	C14	1.508141
C13	C15	1.467121
C13	H40	1.093206
C14	C17	1.390897
C14	C16	1.386812
C16	H41	1.083231
C16	C18	1.390276
C17	C19	1.384920
C17	H42	1.082728
C18	C20	1.386514
C19	H43	1.081526
C19	C20	1.387691
C20	H44	1.082358
C21	C23	1.389137
C21	C22	1.386619
C22	C24	1.388001
C22	H45	1.082446
C23	C25	1.387158
C23	H46	1.082604
C24	C26	1.387815
C24	H47	1.081929
C25	C26	1.388737
C25	H48	1.081935
C26	H49	1.081670

Solvation input


CPCM Dielectric	-0.03325562Eh
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	-1132.68372561	Eh
Nuclear Repulsion	2193.73522485	Eh
Electronic Energy	-3326.41895046	Eh
One Electron Energy	-5896.17588225	Eh
Two Electron Energy	2569.75693179	Eh
Potential Energy	-2260.33615393	Eh
Kinetic Energy	1127.65242832	Eh
Virial Ratio	2.00446174
Dispersion correction	-0.022822767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.23378	-31.80607	1.42771
y	8.58907	-9.58724	-0.99817
z	7.22402	-5.34840	1.87562
μ [Debye]			6.50653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68372561	Eh
Final Single Point Energy	-1132.70654838
CPCM Dielectric	-0.03325562	Eh
Nuclear Repulsion	2193.73522485	Eh
Dispersion correction	-0.022822767	Eh

Report data

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