Cyfluthrin_beta_CONF36_gas

Title:	Cyfluthrin_beta_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455422
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF36_gas
Cl	-4.672571	3.162702	-1.178759
Cl	-5.500511	3.892499	1.485740
F	5.049298	-3.592577	0.179653
O	1.236476	1.337920	0.803346
O	0.162354	1.462058	-1.164425
O	2.436399	-3.506673	-0.174733
N	3.835990	3.327876	1.317729
C	-2.060118	0.102634	0.637556
C	-2.430008	1.509539	0.266982
C	-1.073401	1.233357	0.873187
C	-1.840895	-0.886833	-0.480432
C	-2.648117	-0.529988	1.875737
C	-3.412956	2.287168	1.033157
C	0.130307	1.370148	0.030815
C	-4.393792	3.012287	0.509139
C	2.499426	1.404012	0.161137
C	3.207583	0.065272	0.222601
C	3.249889	2.473578	0.822621
C	2.466717	-1.091195	-0.002309
C	4.574173	-0.023723	0.433046
C	3.085458	-2.330280	-0.020637
C	5.200767	-1.262754	0.417967
C	4.460216	-2.399246	0.190710
C	1.270437	-3.581028	-0.884572
C	1.117687	-2.977896	-2.126366
C	0.251708	-4.349717	-0.341554
C	-0.070401	-3.148097	-2.819632
C	-0.925644	-4.523067	-1.053215
C	-1.095031	-3.918832	-2.289711
H	-2.408546	1.712573	-0.797564
H	-0.925229	1.504738	1.912543
H	-2.782466	-1.384380	-0.716587
H	-1.476268	-0.427214	-1.395773
H	-1.132616	-1.663978	-0.185421
H	-2.026219	-1.364522	2.202470
H	-2.730870	0.159606	2.714869
H	-3.645769	-0.919211	1.667590
H	-3.345410	2.278206	2.114055
H	2.367855	1.694041	-0.887276
H	1.398474	-1.044697	-0.166255
H	5.167067	0.862175	0.617027
H	6.266265	-1.345584	0.583804
H	1.917571	-2.388194	-2.555442
H	0.393915	-4.818657	0.623175
H	-0.189747	-2.677942	-3.786597
H	-1.716091	-5.130143	-0.632375
H	-2.016659	-4.050391	-2.839937

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.717365
Cl2	C15	1.718531
F3	C23	1.330856
O4	C14	1.349612
O4	C16	1.418395
O5	C14	1.199197
O6	C21	1.352377
O6	C24	1.367065
N7	C18	1.148247
C8	C10	1.519101
C8	C9	1.501175
C8	C12	1.509651
C8	C11	1.508973
C9	C10	1.511338
C9	H30	1.083947
C9	C13	1.468985
C10	H31	1.084372
C10	C14	1.475539
C11	H33	1.087222
C11	H34	1.092083
C11	H32	1.090815
C12	H35	1.090852
C12	H37	1.090930
C12	H36	1.089280
C13	H38	1.083044
C13	C15	1.327566
C16	C17	1.515747
C16	H39	1.095718
C16	C18	1.464489
C17	C19	1.391719
C17	C20	1.385560
C19	H40	1.081750
C19	C21	1.385102
C20	H41	1.081752
C20	C22	1.388541
C21	C23	1.392617
C22	H42	1.081503
C22	C23	1.375382
C24	C25	1.388940
C24	C26	1.386925
C25	C27	1.386052
C25	H43	1.082437
C26	H44	1.082049
C26	C28	1.386604
C27	C29	1.387341
C27	H45	1.081809
C28	H46	1.081875
C28	C29	1.386620
C29	H47	1.081413

Total SCF energy

	Value	Units
Total Energy	-2149.91286370	Eh
Nuclear Repulsion	2964.42563259	Eh
Electronic Energy	-5114.33849629	Eh
One Electron Energy	-8841.51471424	Eh
Two Electron Energy	3727.17621795	Eh
Potential Energy	-4293.42798630	Eh
Kinetic Energy	2143.51512259	Eh
Virial Ratio	2.00298470
Dispersion correction	-0.026855047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.13771	-3.95040	-0.81269
y	-23.56463	22.19076	-1.37387
z	-1.76963	1.62702	-0.14261
μ [Debye]			4.07349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9128637	Eh
Final Single Point Energy	-2149.93971875
Nuclear Repulsion	2964.42563259	Eh
Dispersion correction	-0.026855047	Eh

Report data

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