epyrifenacil_CONF21_gas

Title:	epyrifenacil_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364296
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H16ClF4N3O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
epyrifenacil_CONF21_gas
Cl	5.048365	-2.327586	0.542640
F	0.315533	-4.007338	0.250844
F	-5.089224	-0.432235	-2.297592
F	-5.557532	-1.490333	-0.491297
F	-5.031890	0.603589	-0.423769
O	3.835519	0.110667	-0.360180
O	-0.876252	-1.110134	1.659993
O	-0.502545	-1.955831	-2.780245
O	2.022697	1.311585	1.373952
O	-1.045535	3.031748	1.861814
O	-0.450788	1.727626	0.147598
N	-0.691622	-1.559596	-0.553094
N	-2.757411	-0.955476	0.399940
N	2.251607	3.314886	0.292603
C	0.699296	-1.778127	-0.364385
C	-3.301584	-0.939258	-0.862300
C	-1.398715	-1.194563	0.578024
C	-1.197472	-1.631476	-1.852836
C	-2.595143	-1.260102	-1.954091
C	1.581617	-0.735944	-0.566030
C	1.170035	-3.001222	0.068847
C	-3.499251	-0.645725	1.619444
C	2.921145	-0.886094	-0.259854
C	-4.757319	-0.559839	-1.019618
C	2.510547	-3.189927	0.330199
C	3.381771	-2.124131	0.178800
C	3.450512	1.408888	-0.487771
C	2.564905	2.048336	0.399494
C	4.007563	2.167879	-1.492995
C	3.686279	3.517886	-1.591849
C	0.969393	1.883131	2.102961
C	2.798283	4.041296	-0.676885
C	-0.233866	2.195624	1.231329
C	-2.243866	3.427706	1.186604
C	-2.947142	4.443337	2.054085
H	-3.027536	-1.248161	-2.940762
H	1.189766	0.202395	-0.930667
H	-3.008770	-1.136502	2.451904
H	-3.514206	0.425097	1.818190
H	-4.514442	-1.020068	1.566046
H	2.871031	-4.150789	0.669163
H	4.692308	1.700420	-2.188446
H	4.109915	4.135538	-2.370365
H	0.674338	1.125499	2.831404
H	1.280995	2.781702	2.639273
H	2.508310	5.084177	-0.713325
H	-2.876669	2.554114	1.008352
H	-1.994309	3.848842	0.210748
H	-2.328183	5.325298	2.215038
H	-3.866664	4.764958	1.565833
H	-3.211628	4.029027	3.026460

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	C26	1.717937
F2	C21	1.332504
F3	C24	1.326522
F4	C24	1.336145
F5	C24	1.335661
O6	C23	1.356347
O6	C27	1.360106
O7	C17	1.204472
O8	C18	1.203419
O9	C28	1.336548
O9	C31	1.402700
O10	C34	1.431324
O10	C33	1.324923
O11	C33	1.200229
N12	C18	1.396560
N12	C17	1.382989
N12	C15	1.420570
N13	C22	1.460638
N13	C17	1.391018
N13	C16	1.374641
N14	C28	1.309095
N14	C32	1.329072
C15	C20	1.380325
C15	C21	1.380307
C16	C19	1.339406
C16	C24	1.512571
C18	C19	1.449709
C19	H36	1.077324
C20	C23	1.382253
C20	H37	1.080272
C21	C25	1.378727
C22	H39	1.089212
C22	H40	1.083327
C22	H38	1.083708
C23	C26	1.391880
C25	C26	1.384873
C25	H41	1.080787
C27	C28	1.407278
C27	C29	1.377261
C29	H42	1.082149
C29	C30	1.391228
C30	C32	1.378279
C30	H43	1.080300
C31	H45	1.091859
C31	C33	1.518297
C31	H44	1.091647
C32	H46	1.083057
C34	H47	1.093333
C34	H48	1.091755
C34	C35	1.509512
C35	H50	1.089656
C35	H49	1.089436
C35	H51	1.089550

Total SCF energy

	Value	Units
Total Energy	-2285.29299928	Eh
Nuclear Repulsion	4269.14936021	Eh
Electronic Energy	-6554.44235950	Eh
One Electron Energy	-11637.20003280	Eh
Two Electron Energy	5082.75767330	Eh
Potential Energy	-4563.14123320	Eh
Kinetic Energy	2277.84823391	Eh
Virial Ratio	2.00326833
Dispersion correction	-0.032585039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.79687	1.57960	-1.21726
y	34.92332	-33.19263	1.73068
z	12.43154	-11.73213	0.69941
μ [Debye]			5.66437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.29299928	Eh
Final Single Point Energy	-2285.32558432
Nuclear Repulsion	4269.14936021	Eh
Dispersion correction	-0.032585039	Eh

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