epyrifenacil_CONF103_water

Title:	epyrifenacil_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364237
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_CONF103_water
Cl	4.533511	-1.521032	-1.268007
F	-0.340390	-2.736982	-1.559474
F	-5.268519	-1.065082	2.900904
F	-5.569868	0.470619	1.440723
F	-5.926626	-1.573582	0.908203
O	3.595589	0.126877	0.893382
O	-0.987208	-3.103993	1.498349
O	-1.182976	0.929240	-0.554713
O	2.397817	2.018564	-0.643575
O	-0.097394	2.568042	-3.044675
O	1.296947	0.842529	-2.719157
N	-1.082789	-1.086792	0.485282
N	-3.001086	-2.052624	1.441512
N	2.514158	3.585069	1.038347
C	0.282470	-1.222651	0.112557
C	-3.683371	-0.894450	1.164382
C	-1.652540	-2.147340	1.168025
C	-1.748917	0.066685	0.087751
C	-3.119733	0.136567	0.517373
C	1.268245	-0.498313	0.757622
C	0.623006	-2.053002	-0.939501
C	-3.595526	-3.223681	2.095490
C	2.581421	-0.580970	0.325518
C	-5.126494	-0.768993	1.609831
C	1.928857	-2.184952	-1.357215
C	2.903943	-1.430425	-0.727636
C	3.336278	1.377761	1.390501
C	2.735760	2.371181	0.599796
C	3.723038	1.701367	2.668720
C	3.505278	2.998555	3.127055
C	1.467120	2.812450	-1.345901
C	2.891768	3.894974	2.280645
C	0.896095	1.944077	-2.440926
C	-0.814124	1.878989	-4.087508
C	-0.113388	1.971638	-5.421455
H	-3.659618	1.042916	0.295606
H	0.999053	0.146307	1.585572
H	-4.641331	-3.323654	1.837032
H	-3.101195	-4.115574	1.729653
H	-3.481553	-3.173433	3.175425
H	2.175761	-2.842152	-2.180078
H	4.190222	0.954546	3.297678
H	3.799474	3.292682	4.123999
H	0.661251	3.166011	-0.699196
H	1.942687	3.692046	-1.790871
H	2.695109	4.910753	2.598649
H	-1.779479	2.379569	-4.125923
H	-0.987200	0.842533	-3.796053
H	0.060758	3.008347	-5.708664
H	0.838489	1.442370	-5.428376
H	-0.749762	1.519354	-6.182374

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	1.719216
F2	C21	1.334289
F3	C24	1.332182
F4	C24	1.327334
F5	C24	1.334113
O6	C23	1.360902
O6	C27	1.370795
O7	C17	1.211184
O8	C18	1.215340
O9	C28	1.335858
O9	C31	1.410572
O10	C34	1.440832
O10	C33	1.319419
O11	C33	1.204783
N12	C15	1.421729
N12	C17	1.384022
N12	C18	1.390060
N13	C17	1.379254
N13	C16	1.372473
N13	C22	1.467113
N14	C32	1.334891
N14	C28	1.309564
C15	C21	1.382850
C15	C20	1.382941
C16	C24	1.515509
C16	C19	1.341382
C18	C19	1.438261
C19	H36	1.078019
C20	C23	1.384911
C20	H37	1.083282
C21	C25	1.377368
C22	H40	1.087094
C22	H39	1.083362
C22	H38	1.081898
C23	C26	1.390945
C25	H41	1.081655
C25	C26	1.384368
C27	C29	1.374099
C27	C28	1.404535
C29	C30	1.392906
C29	H42	1.082400
C30	H43	1.080259
C30	C32	1.377088
C31	H45	1.094464
C31	H44	1.092089
C31	C33	1.509709
C32	H46	1.082409
C34	H47	1.088102
C34	H48	1.090478
C34	C35	1.509645
C35	H51	1.090197
C35	H49	1.089762
C35	H50	1.089148

Solvation input


CPCM Dielectric	-0.05633845Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2285.31116851	Eh
Nuclear Repulsion	4202.89210945	Eh
Electronic Energy	-6488.20327797	Eh
One Electron Energy	-11507.08617525	Eh
Two Electron Energy	5018.88289729	Eh
Potential Energy	-4563.06344917	Eh
Kinetic Energy	2277.75228066	Eh
Virial Ratio	2.00331857
Dispersion correction	-0.031085250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.99923	-11.50903	-2.50980
y	18.77850	-18.10241	0.67609
z	-12.36411	13.93284	1.56873
μ [Debye]			7.71682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.31116851	Eh
Final Single Point Energy	-2285.34225376
CPCM Dielectric	-0.05633845	Eh
Nuclear Repulsion	4202.89210945	Eh
Dispersion correction	-0.031085250	Eh

Report data

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