Metaflumizone_Z_CONF74_gas

Title:	Metaflumizone_Z_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346514
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H16F6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Metaflumizone_Z_CONF74_gas
F	4.501164	-1.298002	-2.357707
F	6.017743	-2.586803	-1.532789
F	6.081399	-0.466040	-1.164259
F	-7.789051	-0.316267	-2.179873
F	-7.755861	1.633500	-1.286515
F	-9.493318	0.379628	-1.061517
O	-7.724287	-0.153319	0.038865
O	-1.682165	-2.741986	0.158707
N	0.299032	-0.167658	1.366006
N	-0.070751	-1.364761	0.901763
N	-2.245769	-0.625580	0.855099
N	6.252898	4.166704	-2.465635
C	1.901197	1.447533	2.100181
C	1.527324	0.084275	1.581405
C	2.629234	-0.884288	1.341102
C	2.848628	2.134859	1.152407
C	3.375680	-0.811412	0.170689
C	4.433193	-1.685002	-0.042012
C	2.938757	-1.857247	2.288536
C	2.371066	2.682692	-0.035339
C	4.217225	2.146828	1.395207
C	4.742727	-2.647302	0.907988
C	3.988632	-2.734186	2.068587
C	5.261755	-1.516455	-1.281727
C	3.239729	3.218978	-0.967619
C	5.098915	2.674766	0.468844
C	4.612125	3.209481	-0.720505
C	-3.618477	-0.573348	0.621338
C	-1.391804	-1.654791	0.600191
C	-4.360573	-1.611469	0.057747
C	-4.274845	0.605565	0.978613
C	-6.351626	-0.273758	0.200514
C	-5.720966	-1.452095	-0.150199
C	-5.632348	0.760297	0.771462
C	5.519885	3.741468	-1.686183
C	-8.172314	0.377490	-1.107377
H	0.989700	2.031468	2.235608
H	2.372836	1.345144	3.081976
H	3.128029	-0.063993	-0.572074
H	2.358166	-1.924658	3.200426
H	1.307296	2.674333	-0.239711
H	4.603227	1.718112	2.311390
H	5.563994	-3.332856	0.752691
H	4.224903	-3.489004	2.806000
H	2.862043	3.639124	-1.889670
H	6.163024	2.666672	0.660128
H	0.603389	-2.089809	0.686527
H	-1.818798	0.206673	1.232914
H	-3.887151	-2.537973	-0.220769
H	-3.717997	1.419615	1.427814
H	-6.291376	-2.264469	-0.579986
H	-6.125141	1.676505	1.066470

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	C24	1.335647
F2	C24	1.334239
F3	C24	1.337530
F4	C36	1.333581
F5	C36	1.335322
F6	C36	1.321802
O7	C36	1.340282
O7	C32	1.387384
O8	C29	1.208805
N9	N10	1.336157
N9	C14	1.272230
N10	H47	1.013156
N10	C29	1.385729
N11	C28	1.393449
N11	C29	1.361437
N11	H48	1.008808
N12	C35	1.151381
C13	H37	1.090939
C13	C14	1.505783
C13	C16	1.506094
C13	H38	1.094006
C14	C15	1.486629
C15	C19	1.392869
C15	C17	1.390093
C16	C21	1.390019
C16	C20	1.392454
C17	H39	1.082434
C17	C18	1.388069
C18	C24	1.500605
C18	C22	1.387203
C19	H40	1.083131
C19	C23	1.385510
C20	C25	1.382506
C20	H41	1.083256
C21	C26	1.383562
C21	H42	1.082676
C22	H43	1.081009
C22	C23	1.386794
C23	H44	1.081366
C25	C27	1.394499
C25	H45	1.081364
C26	H46	1.081195
C26	C27	1.391918
C27	C35	1.428136
C28	C30	1.395004
C28	C31	1.395815
C30	H49	1.077084
C30	C33	1.385392
C31	C34	1.381907
C31	H50	1.083761
C32	C33	1.381742
C32	C34	1.382972
C33	H51	1.081682
C34	H52	1.081347

Total SCF energy

	Value	Units
Total Energy	-1892.93594491	Eh
Nuclear Repulsion	3618.40591397	Eh
Electronic Energy	-5511.34185888	Eh
One Electron Energy	-9790.44585446	Eh
Two Electron Energy	4279.10399559	Eh
Potential Energy	-3778.78734392	Eh
Kinetic Energy	1885.85139901	Eh
Virial Ratio	2.00375668
Dispersion correction	-0.026803664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.43764	-18.60800	0.82963
y	4.04108	-4.23985	-0.19878
z	24.32576	-21.55887	2.76689
μ [Debye]			7.35960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93594491	Eh
Final Single Point Energy	-1892.96274857
Nuclear Repulsion	3618.40591397	Eh
Dispersion correction	-0.026803664	Eh

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