Fluacrypyrim_CONF125_gas

Title:	Fluacrypyrim_CONF125_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344802
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF125_gas
F	-2.821625	0.175788	-3.696290
F	-2.798446	-1.975964	-3.673578
F	-4.446922	-0.909220	-2.792550
O	0.310184	-2.222788	0.169078
O	-2.607343	1.159012	1.122377
O	2.994749	1.028781	2.716423
O	0.853508	1.049874	-1.402878
O	1.413500	2.571163	2.374993
N	-1.147673	-0.545136	0.705184
N	-2.826877	0.104349	-0.819872
C	2.530148	-1.435300	0.533169
C	2.844866	-0.103496	0.251937
C	1.237202	-1.825085	1.190317
C	3.409097	-2.440608	0.143132
C	-1.973032	1.391312	2.393130
C	4.029255	0.182564	-0.420400
C	1.962577	1.021178	0.646503
C	4.585975	-2.145999	-0.522888
C	4.894701	-0.825553	-0.810065
C	-0.725021	-1.463438	-0.134150
C	-2.530025	0.439847	3.435777
C	-2.227512	2.845019	2.730797
C	-2.175822	0.203238	0.325547
C	-1.353109	-1.691627	-1.366092
C	-2.402028	-0.848347	-1.637272
C	2.069269	1.638217	1.975782
C	1.061051	1.548559	-0.195792
C	-3.130705	-0.897457	-2.959700
C	3.199711	1.532450	4.026236
C	-0.011286	1.778863	-2.257971
H	1.377695	-2.700750	1.824953
H	0.818836	-1.025548	1.798505
H	3.163657	-3.473067	0.362436
H	-0.898465	1.233176	2.291910
H	4.271849	1.214848	-0.637614
H	5.257016	-2.942213	-0.816472
H	5.809713	-0.580072	-1.332917
H	-3.608508	0.562197	3.543933
H	-2.070744	0.645451	4.403237
H	-2.320910	-0.599532	3.185393
H	-1.813004	3.505382	1.969942
H	-1.741618	3.090296	3.674354
H	-3.293438	3.053450	2.829574
H	-0.999450	-2.453041	-2.043068
H	0.457769	2.402054	0.109414
H	2.299730	1.449938	4.637012
H	3.987947	0.923218	4.460550
H	3.513740	2.576635	4.013997
H	0.469346	2.693313	-2.612514
H	-0.952512	2.033725	-1.765922
H	-0.227753	1.139757	-3.108969

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C28	1.337890
F2	C28	1.335363
F3	C28	1.326840
O4	C13	1.435430
O4	C20	1.319170
O5	C15	1.439141
O5	C23	1.317062
O6	C26	1.332845
O6	C29	1.418204
O7	C27	1.322429
O7	C30	1.417913
O8	C26	1.208218
N9	C23	1.327132
N9	C20	1.313923
N10	C23	1.321225
N10	C25	1.325243
C11	C12	1.397083
C11	C13	1.501827
C11	C14	1.391159
C12	C16	1.391634
C12	C17	1.482905
C13	H31	1.090546
C13	H32	1.088201
C14	C18	1.383987
C14	H33	1.083654
C15	C21	1.517445
C15	C22	1.513950
C15	H34	1.090847
C16	C19	1.384607
C16	H35	1.082425
C17	C26	1.469389
C17	C27	1.341768
C18	C19	1.386131
C18	H36	1.081871
C19	H37	1.082073
C20	C24	1.401516
C21	H38	1.090776
C21	H39	1.090500
C21	H40	1.089371
C22	H42	1.089290
C22	H43	1.090596
C22	H41	1.089402
C24	C25	1.372913
C24	H44	1.078482
C25	C28	1.510694
C27	H45	1.088831
C29	H47	1.086788
C29	H48	1.090452
C29	H46	1.090789
C30	H51	1.086053
C30	H50	1.092233
C30	H49	1.092212

Total SCF energy

	Value	Units
Total Energy	-1560.11300114	Eh
Nuclear Repulsion	3218.22545149	Eh
Electronic Energy	-4778.33845262	Eh
One Electron Energy	-8539.19101730	Eh
Two Electron Energy	3760.85256467	Eh
Potential Energy	-3114.17844519	Eh
Kinetic Energy	1554.06544406	Eh
Virial Ratio	2.00389144
Dispersion correction	-0.031371427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.10225	-20.53106	1.57119
y	14.54522	-14.72250	-0.17728
z	34.61003	-33.76550	0.84452
μ [Debye]			4.55633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.11300114	Eh
Final Single Point Energy	-1560.14437256
Nuclear Repulsion	3218.22545149	Eh
Dispersion correction	-0.031371427	Eh

Report data

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