cyflufenamid_CONF2_water

Title:	cyflufenamid_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402194
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF2_water
F	2.662336	0.754625	-2.224737
F	0.123710	-0.397787	1.973492
F	0.748591	-2.415805	1.568501
F	1.602082	-1.339433	3.215496
F	5.206604	0.740397	-1.407311
O	-1.123502	-1.168534	-1.758550
O	1.120861	2.358290	0.475136
N	0.132816	-1.292266	-1.225006
N	-0.187221	0.973902	-0.770572
C	-2.219173	-2.936818	-0.501009
C	-3.416100	-2.311275	0.146717
C	-3.506801	-3.696938	-0.412062
C	-1.770612	-2.435272	-1.838942
C	0.557169	-0.184917	-0.754790
C	1.937775	-0.196201	-0.211027
C	2.266348	-0.691122	1.052587
C	2.952676	0.274916	-1.016728
C	0.074280	2.137050	-0.099435
C	-1.047430	3.150636	-0.168745
C	3.587047	-0.704747	1.473521
C	1.187969	-1.211891	1.954563
C	-2.424508	2.551385	-0.076649
C	4.268517	0.266321	-0.591764
C	4.594732	-0.224217	0.651290
C	-2.812579	1.876889	1.081275
C	-3.318563	2.633292	-1.138927
C	-4.068791	1.299099	1.173008
C	-4.580549	2.057461	-1.047520
C	-4.957352	1.388200	0.107167
H	-1.427811	-3.263366	0.163835
H	-3.923268	-1.515369	-0.385739
H	-3.406602	-2.189708	1.222119
H	-4.074854	-3.841280	-1.323057
H	-3.554329	-4.529251	0.277467
H	-2.628937	-2.262642	-2.490456
H	-1.111083	-3.154188	-2.333407
H	-1.108506	0.881405	-1.180471
H	-0.933435	3.693885	-1.111716
H	-0.880314	3.871542	0.632006
H	3.857266	-1.084936	2.447695
H	5.625284	-0.230153	0.978924
H	-2.125733	1.804029	1.916924
H	-3.026405	3.150353	-2.045058
H	-4.356588	0.776835	2.076171
H	-5.265928	2.130458	-1.881855
H	-5.938116	0.936633	0.178777

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	C17	1.331805
F2	C21	1.340064
F3	C21	1.338471
F4	C21	1.333307
F5	C23	1.330365
O6	C13	1.424724
O6	N8	1.370516
O7	C18	1.214253
N8	C14	1.275696
N9	H37	1.012590
N9	C14	1.377399
N9	C18	1.368109
C10	C12	1.497892
C10	C13	1.497605
C10	C11	1.497828
C10	H30	1.083930
C11	C12	1.496838
C11	H32	1.082293
C11	H31	1.083603
C12	H34	1.081875
C12	H33	1.083250
C13	H36	1.093762
C13	H35	1.091326
C14	C15	1.483873
C15	C16	1.396291
C15	C17	1.378814
C16	C20	1.386224
C16	C21	1.499221
C17	C23	1.382789
C18	C19	1.513405
C19	H39	1.090337
C19	H38	1.094216
C19	C22	1.504635
C20	H40	1.080082
C20	C24	1.386507
C22	C26	1.390855
C22	C25	1.395110
C23	C24	1.375582
C24	H41	1.081396
C25	C27	1.385758
C25	H42	1.084147
C26	H43	1.083412
C26	C28	1.390160
C27	C29	1.390502
C27	H44	1.082262
C28	C29	1.386792
C28	H45	1.082214
C29	H46	1.082099

Solvation input


CPCM Dielectric	-0.03434161Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.65963132	Eh
Nuclear Repulsion	2984.38214577	Eh
Electronic Energy	-4516.04177709	Eh
One Electron Energy	-8039.10860739	Eh
Two Electron Energy	3523.06683029	Eh
Potential Energy	-3057.45256195	Eh
Kinetic Energy	1525.79293063	Eh
Virial Ratio	2.00384502
Dispersion correction	-0.025905404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.98219	40.64828	-1.33391
y	-1.93179	1.76214	-0.16965
z	-5.75565	5.63315	-0.12250
μ [Debye]			3.43200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65963132	Eh
Final Single Point Energy	-1531.68553672
CPCM Dielectric	-0.03434161	Eh
Nuclear Repulsion	2984.38214577	Eh
Dispersion correction	-0.025905404	Eh

Report data

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