Novaluron_CONF50_octanol

Title:	Novaluron_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343469
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H9ClF8N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Novaluron_CONF50_octanol
Cl	2.179358	-1.615512	2.077261
F	3.965465	1.114519	-1.449506
F	3.609642	-0.933461	-0.880982
F	5.516809	-0.780997	1.063481
F	-6.454248	-2.109412	-0.587481
F	-6.851195	2.512861	-0.022814
F	8.248252	-0.602840	-0.154359
F	7.784084	1.368741	-0.853147
F	7.959181	-0.255862	-2.254318
O	3.230863	0.681357	0.609676
O	6.222418	-0.216504	-0.995087
O	-2.830866	-1.306562	1.923827
O	-4.517942	1.106664	-0.974290
N	-2.297710	0.184468	0.278838
N	-4.508684	-0.392179	0.739410
C	1.865476	0.531180	0.485872
C	-0.908592	0.246715	0.391371
C	4.014508	0.257896	-0.407427
C	1.235938	-0.502094	1.161639
C	1.102547	1.420184	-0.251369
C	-0.140971	-0.650893	1.130699
C	-0.270308	1.278631	-0.299786
C	5.457343	0.174130	0.097074
C	-6.593526	0.206940	-0.299086
C	-3.146123	-0.547404	1.031271
C	-5.111648	0.358094	-0.223608
C	-7.217715	-1.015895	-0.507646
C	-7.416335	1.325555	-0.241771
C	-8.582668	-1.141300	-0.655939
C	-8.786216	1.248632	-0.369940
C	-9.360149	0.003983	-0.582462
C	7.537131	0.076529	-1.048491
H	1.572529	2.243232	-0.772471
H	-0.590249	-1.468892	1.668735
H	-0.853624	1.985496	-0.876726
H	5.769341	1.130483	0.524916
H	-2.720674	0.812164	-0.398849
H	-5.100173	-0.937219	1.354066
H	-9.025286	-2.112835	-0.829365
H	-9.390513	2.143229	-0.305123
H	-10.433045	-0.074168	-0.692357

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	C19	1.722819
F2	C18	1.349865
F3	C18	1.344434
F4	C23	1.360054
F5	C27	1.336052
F6	C28	1.333049
F7	C32	1.329175
F8	C32	1.330021
F9	C32	1.320087
O10	C16	1.379189
O10	C18	1.352005
O11	C23	1.389514
O11	C32	1.348032
O12	C25	1.213410
O13	C26	1.215059
N14	C17	1.395058
N14	H37	1.015953
N14	C25	1.349665
N15	C25	1.402088
N15	H38	1.012289
N15	C26	1.361572
C16	C20	1.384165
C16	C19	1.385870
C17	C22	1.396408
C17	C21	1.393394
C18	C23	1.530788
C19	C21	1.385271
C20	C22	1.380982
C20	H33	1.081591
C21	H34	1.077245
C22	H35	1.082948
C23	H36	1.093162
C24	C26	1.491478
C24	C28	1.389820
C24	C27	1.388681
C27	C29	1.378700
C28	C30	1.378012
C29	H39	1.081604
C29	C31	1.386199
C30	H40	1.081517
C30	C31	1.386981
C31	H41	1.081337

Solvation input


CPCM Dielectric	-0.03550244Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2322.91853801	Eh
Nuclear Repulsion	3368.93075838	Eh
Electronic Energy	-5691.84929639	Eh
One Electron Energy	-9905.83563652	Eh
Two Electron Energy	4213.98634013	Eh
Potential Energy	-4638.59124065	Eh
Kinetic Energy	2315.67270264	Eh
Virial Ratio	2.00312904
Dispersion correction	-0.018906581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.83187	50.11006	-3.72181
y	5.36863	-4.07831	1.29032
z	1.67650	-2.05058	-0.37408
μ [Debye]			10.05754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.91853801	Eh
Final Single Point Energy	-2322.93744459
CPCM Dielectric	-0.03550244	Eh
Nuclear Repulsion	3368.93075838	Eh
Dispersion correction	-0.018906581	Eh

Report data

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