Novaluron_CONF127_gas

Title:	Novaluron_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343537
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_CONF127_gas
Cl	2.874177	2.929818	-0.140509
F	4.734816	-1.081453	1.934208
F	5.997844	0.669966	1.799187
F	6.109027	-0.744445	-0.441405
F	-6.009837	-1.143700	2.118363
F	-5.367177	-0.526570	-2.468886
F	3.239900	0.522473	-2.266577
F	2.314683	-1.391732	-1.914327
F	4.319746	-1.274243	-2.693094
O	3.877149	0.973817	1.763551
O	3.868896	-0.777609	-0.569940
O	-2.059617	2.080355	-0.748201
O	-3.535745	-1.496223	0.703139
N	-1.456526	0.199096	0.409105
N	-3.635479	0.522125	-0.345812
C	2.566887	0.757110	1.413460
C	-0.118713	0.452004	0.713863
C	4.861233	0.128748	1.357264
C	1.955710	1.636640	0.532292
C	1.816525	-0.265105	1.968984
C	0.624436	1.498184	0.174057
C	0.491041	-0.418495	1.618031
C	4.976580	-0.048136	-0.168195
C	-5.626301	-0.822250	-0.163315
C	-2.312677	1.009245	-0.254648
C	-4.165116	-0.651790	0.105573
C	-6.494758	-1.111403	0.883527
C	-6.175081	-0.783014	-1.438095
C	-7.842412	-1.332450	0.687229
C	-7.514322	-1.009247	-1.681612
C	-8.342232	-1.282082	-0.604506
C	3.449563	-0.725341	-1.852526
H	2.263870	-0.940809	2.683356
H	0.186809	2.197875	-0.518714
H	-0.080177	-1.224709	2.061002
H	5.040483	0.931890	-0.651169
H	-1.852469	-0.663181	0.769715
H	-4.243268	1.171692	-0.821799
H	-8.482825	-1.539941	1.532850
H	-7.893066	-0.977066	-2.693349
H	-9.395148	-1.458714	-0.774490

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	1.722949
F2	C18	1.346637
F3	C18	1.334203
F4	C23	1.357176
F5	C27	1.327031
F6	C28	1.334542
F7	C32	1.331329
F8	C32	1.317516
F9	C32	1.328558
O10	C18	1.359276
O10	C16	1.373431
O11	C23	1.385819
O11	C32	1.350407
O12	C25	1.206197
O13	C26	1.210892
N14	C25	1.352739
N14	C17	1.395200
N14	H37	1.015053
N15	C25	1.412587
N15	H38	1.008914
N15	C26	1.364676
C16	C19	1.386927
C16	C20	1.384404
C17	C21	1.392176
C17	C22	1.395381
C18	C23	1.540006
C19	C21	1.385566
C20	H33	1.080287
C20	C22	1.379712
C21	H34	1.077505
C22	H35	1.082818
C23	H36	1.094440
C24	C28	1.388439
C24	C27	1.390577
C24	C26	1.495466
C27	C29	1.379698
C28	C30	1.379873
C29	H39	1.080859
C29	C31	1.385978
C30	H40	1.080784
C30	C31	1.385652
C31	H41	1.081076

Total SCF energy

	Value	Units
Total Energy	-2322.89108098	Eh
Nuclear Repulsion	3567.31553802	Eh
Electronic Energy	-5890.20661900	Eh
One Electron Energy	-10301.90981727	Eh
Two Electron Energy	4411.70319827	Eh
Potential Energy	-4638.62414009	Eh
Kinetic Energy	2315.73305911	Eh
Virial Ratio	2.00309104
Dispersion correction	-0.021794183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.01127	37.94140	-3.06987
y	-1.66352	1.23754	-0.42598
z	5.32939	-5.53499	-0.20560
μ [Debye]			7.89507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89108098	Eh
Final Single Point Energy	-2322.91287516
Nuclear Repulsion	3567.31553802	Eh
Dispersion correction	-0.021794183	Eh

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