Fenpropathrin_CONF50_gas

Title:	Fenpropathrin_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412947
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_CONF50_gas
O	0.136261	2.386492	-0.491705
O	1.149054	0.409868	-0.722333
O	-2.756759	-2.503577	0.619761
N	-2.569866	3.790718	-1.784502
C	3.228992	1.631072	1.313364
C	3.780769	1.973533	-0.035203
C	2.316549	2.269908	0.268343
C	3.040587	0.187773	1.723106
C	3.556771	2.494015	2.513597
C	4.671247	3.186346	-0.204810
C	4.169801	0.882032	-1.007163
C	1.192574	1.554381	-0.358365
C	-1.055753	1.808899	-1.005807
C	-1.761187	0.970457	0.033173
C	-1.889999	2.933916	-1.434349
C	-1.936178	-0.384389	-0.196188
C	-2.191165	1.549155	1.220425
C	-2.531145	-1.174179	0.779835
C	-2.797296	0.754778	2.179210
C	-2.962569	-0.604749	1.969954
C	-1.930980	-3.273245	-0.150641
C	-2.532993	-4.246088	-0.935116
C	-0.547390	-3.146217	-0.120558
C	-1.745091	-5.099149	-1.691949
C	0.226546	-3.998617	-0.892688
C	-0.363750	-4.977838	-1.678211
H	2.095826	3.316271	0.448172
H	3.962390	-0.184707	2.174042
H	2.254889	0.110580	2.476672
H	2.774111	-0.480034	0.910929
H	4.517653	2.203174	2.942640
H	3.605196	3.556719	2.285886
H	2.798672	2.365060	3.287698
H	4.365790	4.039523	0.397287
H	5.702236	2.944979	0.061130
H	4.668256	3.510957	-1.246396
H	4.118741	1.254265	-2.031670
H	5.203513	0.584313	-0.820653
H	3.552013	-0.007634	-0.958137
H	-0.840511	1.198733	-1.889116
H	-1.590513	-0.822470	-1.123498
H	-2.060059	2.609405	1.394918
H	-3.140503	1.195287	3.105540
H	-3.427580	-1.229763	2.720799
H	-3.611652	-4.331136	-0.944131
H	-0.072358	-2.386380	0.486669
H	-2.217958	-5.858153	-2.301026
H	1.303137	-3.894074	-0.873585
H	0.248263	-5.640468	-2.274856

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	C13	1.420849
O1	C12	1.351290
O2	C12	1.201781
O3	C21	1.366682
O3	C18	1.357875
N4	C15	1.148449
C5	C9	1.514156
C5	C7	1.527329
C5	C6	1.496787
C5	C8	1.512117
C6	C7	1.524440
C6	C10	1.514144
C6	C11	1.512424
C7	H27	1.084404
C7	C12	1.472434
C8	H30	1.084715
C8	H28	1.091698
C8	H29	1.091394
C9	H32	1.087905
C9	H31	1.091769
C9	H33	1.091135
C10	H34	1.087996
C10	H36	1.091001
C10	H35	1.091751
C11	H37	1.091228
C11	H38	1.091780
C11	H39	1.084238
C13	H40	1.094928
C13	C15	1.464677
C13	C14	1.510001
C14	C16	1.385221
C14	C17	1.389007
C16	H41	1.082268
C16	C18	1.389379
C17	H42	1.082482
C17	C19	1.384810
C18	C20	1.388078
C19	C20	1.385430
C19	H43	1.081631
C20	H44	1.081964
C21	C23	1.389735
C21	C22	1.387171
C22	C24	1.386109
C22	H45	1.082044
C23	C25	1.386271
C23	H46	1.082466
C24	C26	1.386726
C24	H47	1.081973
C25	H48	1.081824
C25	C26	1.387216
C26	H49	1.081491

Total SCF energy

	Value	Units
Total Energy	-1132.67521344	Eh
Nuclear Repulsion	2264.00694470	Eh
Electronic Energy	-3396.68215814	Eh
One Electron Energy	-6036.53101874	Eh
Two Electron Energy	2639.84886060	Eh
Potential Energy	-2260.39945578	Eh
Kinetic Energy	1127.72424234	Eh
Virial Ratio	2.00439023
Dispersion correction	-0.024597539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.16843	-30.72013	1.44830
y	3.49987	-4.17313	-0.67326
z	7.62169	-6.85148	0.77021
μ [Debye]			4.50699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67521344	Eh
Final Single Point Energy	-1132.69981098
Nuclear Repulsion	2264.0069447	Eh
Dispersion correction	-0.024597539	Eh

Report data

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