Fenpropathrin_CONF527_gas

Title:	Fenpropathrin_CONF527_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459426
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_CONF527_gas
O	0.563959	1.826763	0.209706
O	1.105732	3.228568	-1.451913
O	-2.068622	-2.337360	1.484968
N	-1.653322	3.337173	2.194624
C	3.948388	1.903477	-1.281176
C	4.001251	2.969977	-0.233433
C	2.812843	2.010896	-0.269574
C	3.736687	2.262583	-2.734874
C	4.821124	0.672295	-1.154278
C	4.921395	2.825825	0.960174
C	3.831201	4.424182	-0.611015
C	1.448538	2.446460	-0.608180
C	-0.815734	2.109000	0.042584
C	-1.576042	0.826865	-0.185099
C	-1.278171	2.795218	1.253797
C	-1.477865	-0.208047	0.734774
C	-2.355825	0.680362	-1.322585
C	-2.172252	-1.388228	0.518898
C	-3.049547	-0.503059	-1.527031
C	-2.967231	-1.539914	-0.613870
C	-2.226328	-3.659658	1.176988
C	-3.078763	-4.408229	1.973577
C	-1.515133	-4.258128	0.144398
C	-3.214335	-5.768247	1.738363
C	-1.668614	-5.615812	-0.086918
C	-2.515882	-6.376472	0.706514
H	2.826887	1.253411	0.506028
H	4.700555	2.487061	-3.195858
H	3.308670	1.414924	-3.272690
H	3.081311	3.110616	-2.898917
H	5.824495	0.873883	-1.534400
H	4.921788	0.311442	-0.132647
H	4.404679	-0.145761	-1.744160
H	4.564024	3.445122	1.784292
H	4.995058	1.806713	1.334240
H	5.929926	3.160758	0.710026
H	4.802837	4.844737	-0.876906
H	3.155007	4.598518	-1.440704
H	3.452408	4.992900	0.239679
H	-0.968722	2.786438	-0.802649
H	-0.872959	-0.106229	1.627430
H	-2.424670	1.483470	-2.045064
H	-3.667581	-0.619691	-2.407115
H	-3.522536	-2.453569	-0.779733
H	-3.622372	-3.925157	2.774781
H	-0.842833	-3.671676	-0.468947
H	-3.876302	-6.352382	2.363794
H	-1.113314	-6.082550	-0.889702
H	-2.626719	-7.436597	0.523751

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	1.354785
O1	C13	1.418147
O2	C12	1.200456
O3	C21	1.366819
O3	C18	1.358264
N4	C15	1.148742
C5	C7	1.524579
C5	C8	1.512287
C5	C9	1.514457
C5	C6	1.495989
C6	C11	1.512018
C6	C10	1.513982
C6	C7	1.527565
C7	C12	1.471631
C7	H27	1.084223
C8	H29	1.091316
C8	H28	1.091759
C8	H30	1.084245
C9	H33	1.091147
C9	H31	1.091734
C9	H32	1.088153
C10	H34	1.091061
C10	H36	1.091737
C10	H35	1.088090
C11	H39	1.091148
C11	H38	1.084442
C11	H37	1.091623
C13	C14	1.507905
C13	C15	1.466895
C13	H40	1.093959
C14	C16	1.388109
C14	C17	1.386867
C16	H41	1.083103
C16	C18	1.386219
C17	H42	1.082450
C17	C19	1.386915
C18	C20	1.392179
C19	C20	1.384091
C19	H43	1.081719
C20	H44	1.081961
C21	C22	1.386203
C21	C23	1.389319
C22	C24	1.386851
C22	H45	1.082034
C23	H46	1.082638
C23	C25	1.385774
C24	H47	1.081933
C24	C26	1.386538
C25	H48	1.081973
C25	C26	1.387804
C26	H49	1.081458

Total SCF energy

	Value	Units
Total Energy	-1132.67486980	Eh
Nuclear Repulsion	2169.68396682	Eh
Electronic Energy	-3302.35883662	Eh
One Electron Energy	-5847.85374041	Eh
Two Electron Energy	2545.49490379	Eh
Potential Energy	-2260.39708956	Eh
Kinetic Energy	1127.72221976	Eh
Virial Ratio	2.00439173
Dispersion correction	-0.022572547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.50499	-29.72856	0.77644
y	5.33043	-6.89356	-1.56313
z	-10.40861	9.30099	-1.10762
μ [Debye]			5.25424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6748698	Eh
Final Single Point Energy	-1132.69744235
Nuclear Repulsion	2169.68396682	Eh
Dispersion correction	-0.022572547	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License