Fenpropathrin_CONF11_gas

Title:	Fenpropathrin_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413047
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_CONF11_gas
O	-0.007569	2.016200	0.588437
O	0.927558	2.005975	-1.445895
O	-2.261682	-2.236145	-0.988882
N	-2.118181	4.359490	1.590711
C	2.948554	0.081687	0.106308
C	3.628098	1.406727	-0.042496
C	2.205426	1.364658	0.490466
C	2.515338	-0.706884	-1.109159
C	3.316635	-0.841415	1.246832
C	4.680731	1.828750	0.962000
C	3.945017	1.962600	-1.413277
C	1.031323	1.829348	-0.263068
C	-1.238937	2.447330	0.041307
C	-2.230381	1.305549	-0.082708
C	-1.728750	3.511962	0.920703
C	-1.769460	0.045016	-0.435674
C	-3.593025	1.523346	0.077085
C	-2.672171	-0.994847	-0.606149
C	-4.484829	0.479428	-0.114963
C	-4.033578	-0.786152	-0.447961
C	-1.175806	-2.812574	-0.398110
C	-0.380377	-3.622477	-1.196982
C	-0.889776	-2.659318	0.953556
C	0.699474	-4.287493	-0.637891
C	0.197862	-3.326078	1.496825
C	0.997176	-4.141070	0.708720
H	2.104937	1.518194	1.559338
H	1.718489	-1.403611	-0.839391
H	2.157665	-0.100885	-1.936041
H	3.352139	-1.304673	-1.475610
H	3.534690	-0.321032	2.177088
H	2.498926	-1.536217	1.443437
H	4.195500	-1.434708	0.985762
H	4.815096	2.911125	0.929343
H	4.433382	1.568644	1.989125
H	5.643192	1.370597	0.725770
H	3.946222	3.053185	-1.389245
H	4.947347	1.641286	-1.703696
H	3.259086	1.659329	-2.195502
H	-1.077364	2.883411	-0.951545
H	-0.716700	-0.149095	-0.589144
H	-3.967270	2.499195	0.357499
H	-5.544738	0.652752	0.012712
H	-4.723353	-1.607683	-0.587702
H	-0.617788	-3.732076	-2.246742
H	-1.511578	-2.035179	1.581937
H	1.314195	-4.920428	-1.263762
H	0.413239	-3.212235	2.551117
H	1.841276	-4.660238	1.141611

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	1.414741
O1	C12	1.356197
O2	C12	1.200435
O3	C18	1.362280
O3	C21	1.363968
N4	C15	1.148421
C5	C7	1.531611
C5	C8	1.512243
C5	C9	1.512744
C5	C6	1.496547
C6	C7	1.519807
C6	C10	1.514976
C6	C11	1.512770
C7	H27	1.084509
C7	C12	1.470465
C8	H30	1.091730
C8	H28	1.092324
C8	H29	1.085771
C9	H31	1.087990
C9	H33	1.092043
C9	H32	1.090895
C10	H34	1.091172
C10	H36	1.091806
C10	H35	1.088036
C11	H37	1.090850
C11	H38	1.091903
C11	H39	1.083675
C13	C15	1.465161
C13	C14	1.517236
C13	H40	1.096370
C14	C16	1.387796
C14	C17	1.389161
C16	H41	1.081451
C16	C18	1.387539
C17	H42	1.082115
C17	C19	1.386348
C18	C20	1.386364
C19	H43	1.081549
C19	C20	1.384272
C20	H44	1.081772
C21	C23	1.390072
C21	C22	1.388109
C22	H45	1.081837
C22	C24	1.385968
C23	C25	1.386603
C23	H46	1.082151
C24	C26	1.386877
C24	H47	1.081759
C25	H48	1.082072
C25	C26	1.387164
C26	H49	1.081404

Total SCF energy

	Value	Units
Total Energy	-1132.67466952	Eh
Nuclear Repulsion	2324.80862937	Eh
Electronic Energy	-3457.48329889	Eh
One Electron Energy	-6157.82468171	Eh
Two Electron Energy	2700.34138282	Eh
Potential Energy	-2260.39278315	Eh
Kinetic Energy	1127.71811363	Eh
Virial Ratio	2.00439521
Dispersion correction	-0.027631789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.70974	-28.82458	0.88516
y	-6.57888	5.16717	-1.41171
z	0.48290	-0.55985	-0.07694
μ [Debye]			4.23982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67466952	Eh
Final Single Point Energy	-1132.70230131
Nuclear Repulsion	2324.80862937	Eh
Dispersion correction	-0.027631789	Eh

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