Novaluron_CONF45_gas

Title:	Novaluron_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343516
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_CONF45_gas
Cl	1.933159	-2.077020	1.637810
F	3.519656	0.700419	1.732626
F	4.026066	1.805042	-0.044074
F	5.512845	-1.118325	1.206055
F	-6.777593	-2.320766	0.020860
F	-6.352932	2.319432	0.321894
F	8.090998	-0.600529	-0.132214
F	7.700451	1.474164	-0.470036
F	7.591991	0.085015	-2.112902
O	3.338770	-0.309205	-0.251115
O	6.017502	0.034123	-0.653306
O	-2.730421	1.345214	-2.143224
O	-4.430803	-0.833416	0.933139
N	-2.209604	-0.017428	-0.376364
N	-4.415459	0.497045	-0.914914
C	1.967927	-0.186445	-0.283375
C	-0.814408	-0.033380	-0.408605
C	4.036606	0.566617	0.497305
C	1.188098	-0.977926	0.548821
C	1.349555	0.666125	-1.177826
C	-0.190008	-0.903805	0.484507
C	-0.030600	0.751723	-1.252464
C	5.490607	0.105381	0.628290
C	-6.506069	-0.006590	0.164150
C	-3.041691	0.652495	-1.206407
C	-5.019453	-0.161668	0.115907
C	-7.332449	-1.123790	0.167133
C	-7.122217	1.229471	0.302453
C	-8.704022	-1.027763	0.283666
C	-8.488208	1.371721	0.433912
C	-9.272057	0.229191	0.421135
C	7.336971	0.242977	-0.831083
H	1.954173	1.265658	-1.844198
H	-0.779590	-1.531537	1.140634
H	-0.481563	1.423900	-1.962398
H	6.034488	0.807592	1.269816
H	-2.658676	-0.569854	0.347152
H	-4.997193	1.005817	-1.563530
H	-9.310108	-1.922473	0.268650
H	-8.922035	2.354877	0.549568
H	-10.344702	0.319632	0.520926

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	1.717271
F2	C18	1.345793
F3	C18	1.351628
F4	C23	1.353427
F5	C27	1.327408
F6	C28	1.334238
F7	C32	1.329841
F8	C32	1.333527
F9	C32	1.316452
O10	C16	1.376707
O10	C18	1.346912
O11	C32	1.347673
O11	C23	1.387510
O12	C25	1.205975
O13	C26	1.210629
N14	C17	1.395660
N14	H37	1.015045
N14	C25	1.352826
N15	C25	1.412930
N15	H38	1.008943
N15	C26	1.364296
C16	C19	1.388210
C16	C20	1.381775
C17	C21	1.394691
C17	C22	1.393858
C18	C23	1.531018
C19	C21	1.381596
C20	H33	1.081228
C20	C22	1.384820
C21	H34	1.082662
C22	H35	1.076660
C23	H36	1.095656
C24	C27	1.389622
C24	C26	1.495461
C24	C28	1.388025
C27	C29	1.379860
C28	C30	1.379655
C29	C31	1.386180
C29	H39	1.080774
C30	C31	1.385625
C30	H40	1.080823
C31	H41	1.081067

Total SCF energy

	Value	Units
Total Energy	-2322.89510068	Eh
Nuclear Repulsion	3381.92070810	Eh
Electronic Energy	-5704.81580878	Eh
One Electron Energy	-9931.42771194	Eh
Two Electron Energy	4226.61190316	Eh
Potential Energy	-4638.63464493	Eh
Kinetic Energy	2315.73954425	Eh
Virial Ratio	2.00308997
Dispersion correction	-0.018973061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.87781	49.02277	-2.85504
y	3.58102	-3.08131	0.49970
z	-3.91447	4.05731	0.14284
μ [Debye]			7.37620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89510068	Eh
Final Single Point Energy	-2322.91407374
Nuclear Repulsion	3381.9207081	Eh
Dispersion correction	-0.018973061	Eh

Report data

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