Fenpropathrin_CONF678_gas

Title:	Fenpropathrin_CONF678_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419725
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_CONF678_gas
O	0.250537	1.749981	0.070669
O	0.984837	3.779852	0.621219
O	-2.629976	-2.396685	-0.657744
N	-1.649760	2.183613	2.827999
C	3.154173	0.818769	0.583442
C	3.047596	1.049741	-0.894488
C	2.592997	2.140729	0.066862
C	2.271786	-0.195078	1.277701
C	4.500484	0.906417	1.271451
C	4.291163	1.375422	-1.697087
C	2.073642	0.253501	-1.735740
C	1.226600	2.652949	0.287176
C	-1.087245	2.171871	0.272053
C	-1.980484	1.201650	-0.458082
C	-1.389195	2.188738	1.709430
C	-1.887414	-0.154933	-0.170218
C	-2.862975	1.658215	-1.422235
C	-2.666114	-1.057616	-0.877310
C	-3.659560	0.746586	-2.103735
C	-3.560794	-0.606792	-1.844057
C	-1.524190	-2.950479	-0.069670
C	-1.689524	-3.646468	1.115983
C	-0.274511	-2.851932	-0.668139
C	-0.591311	-4.255540	1.706386
C	0.816387	-3.453546	-0.062136
C	0.663301	-4.156733	1.125023
H	3.287549	2.969368	0.153392
H	2.074667	0.113168	2.305850
H	1.313510	-0.373433	0.801827
H	2.788348	-1.155923	1.320657
H	4.365580	1.097991	2.337091
H	5.043186	-0.035792	1.172492
H	5.137868	1.697576	0.882364
H	4.841930	0.464586	-1.940361
H	4.015615	1.853928	-2.638343
H	4.975462	2.048714	-1.185000
H	1.744782	0.838416	-2.596318
H	2.582266	-0.632982	-2.121608
H	1.184351	-0.080841	-1.213510
H	-1.239012	3.185775	-0.109815
H	-1.213253	-0.500188	0.603865
H	-2.931203	2.714818	-1.646867
H	-4.354059	1.095293	-2.855977
H	-4.169059	-1.322452	-2.381207
H	-2.670760	-3.709877	1.567302
H	-0.157292	-2.311725	-1.599255
H	-0.719426	-4.801388	2.631517
H	1.791100	-3.373352	-0.525031
H	1.517622	-4.627492	1.592205

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	1.417112
O1	C12	1.347192
O2	C12	1.199977
O3	C21	1.369409
O3	C18	1.357432
N4	C15	1.148528
C5	C8	1.512775
C5	C9	1.514461
C5	C7	1.526221
C5	C6	1.499661
C6	C7	1.523519
C6	C10	1.515484
C6	C11	1.513370
C7	H27	1.084681
C7	C12	1.475787
C8	H29	1.084693
C8	H30	1.091744
C8	H28	1.091312
C9	H31	1.091095
C9	H33	1.087924
C9	H32	1.091822
C10	H35	1.091264
C10	H36	1.088035
C10	H34	1.091856
C11	H37	1.091269
C11	H38	1.092449
C11	H39	1.084134
C13	H40	1.094010
C13	C15	1.468847
C13	C14	1.507416
C14	C16	1.389908
C14	C17	1.384497
C16	H41	1.083004
C16	C18	1.386070
C17	H42	1.082370
C17	C19	1.389265
C18	C20	1.392226
C19	H43	1.081570
C19	C20	1.381600
C20	H44	1.081982
C21	C22	1.384742
C21	C23	1.389091
C22	H45	1.081912
C22	C24	1.387666
C23	C25	1.385365
C23	H46	1.082839
C24	H47	1.081772
C24	C26	1.386289
C25	H48	1.082020
C25	C26	1.388256
C26	H49	1.081544

Total SCF energy

	Value	Units
Total Energy	-1132.67007580	Eh
Nuclear Repulsion	2333.59895926	Eh
Electronic Energy	-3466.26903507	Eh
One Electron Energy	-6175.34832396	Eh
Two Electron Energy	2709.07928889	Eh
Potential Energy	-2260.40230544	Eh
Kinetic Energy	1127.73222963	Eh
Virial Ratio	2.00437856
Dispersion correction	-0.028212432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.27413	-26.45906	0.81507
y	-4.59843	3.40926	-1.18917
z	-5.31440	3.82184	-1.49256
μ [Debye]			5.27460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6700758	Eh
Final Single Point Energy	-1132.69828824
Nuclear Repulsion	2333.59895926	Eh
Dispersion correction	-0.028212432	Eh

Report data

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