lactofen_CONF42_gas

Title:	lactofen_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363370
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF42_gas
Cl	-0.594814	2.481998	-2.492752
F	-5.088593	0.169021	1.144727
F	-5.735373	1.914261	0.072525
F	-5.052076	0.187741	-1.009679
O	2.208556	-1.832743	1.189239
O	0.361766	3.111979	0.220633
O	-0.060248	-4.421104	0.390196
O	2.264520	-1.883493	-1.052349
O	-0.376948	-2.209473	0.576037
O	4.926323	-1.119139	0.155137
O	6.038944	0.674298	-0.202096
N	5.010392	0.073713	-0.017901
C	2.556205	0.184947	0.077302
C	1.739241	-3.169997	1.215351
C	1.454505	2.315382	0.141368
C	3.776523	0.838605	0.016252
C	1.388358	0.929527	0.146920
C	2.682928	2.966187	0.071125
C	2.374580	-1.299449	-0.016237
C	-0.879855	2.553120	0.181418
C	3.842087	2.225870	0.010211
C	-3.432465	1.474979	0.112065
C	1.788259	-3.642182	2.657707
C	-1.464759	2.223707	-1.036476
C	-1.575281	2.343175	1.359440
C	0.313131	-3.185267	0.678370
C	-2.741359	1.688408	-1.071501
C	-2.850920	1.808800	1.327932
C	-4.830675	0.929828	0.077756
C	-1.378662	-4.619828	-0.139185
C	-1.451569	-4.298254	-1.616204
H	2.367237	-3.811429	0.591048
H	0.439989	0.409932	0.203703
H	2.718715	4.046845	0.066316
H	4.799601	2.722807	-0.040041
H	1.451858	-4.674947	2.726753
H	1.157267	-3.027781	3.299327
H	2.810040	-3.594558	3.031261
H	-1.109067	2.602159	2.300650
H	-3.175925	1.436261	-2.028570
H	-3.377504	1.646094	2.257723
H	-2.102266	-4.031026	0.426926
H	-1.586481	-5.674122	0.038115
H	-1.279836	-3.241155	-1.809148
H	-2.444343	-4.549544	-1.990775
H	-0.723738	-4.877669	-2.183286

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	C24	1.715884
F2	C29	1.335581
F3	C29	1.337017
F4	C29	1.335001
O5	C14	1.417458
O5	C19	1.328585
O6	C15	1.354595
O6	C20	1.362161
O7	C26	1.322781
O7	C30	1.434556
O8	C19	1.194466
O9	C26	1.199523
O10	N12	1.208266
O11	N12	1.205218
N12	C16	1.452122
C13	C17	1.386763
C13	C16	1.385703
C13	C19	1.498389
C14	C26	1.523933
C14	C23	1.518470
C14	H32	1.093420
C15	C18	1.391943
C15	C17	1.387444
C16	C21	1.388827
C17	H33	1.082870
C18	C21	1.376746
C18	H34	1.081261
C20	C25	1.383991
C20	C24	1.390644
C21	H35	1.079956
C22	C29	1.501119
C22	C28	1.388511
C22	C27	1.387086
C23	H38	1.088966
C23	H37	1.089640
C23	H36	1.088364
C24	C27	1.384731
C25	H39	1.081806
C25	C28	1.383403
C27	H40	1.080929
C28	H41	1.080868
C30	H43	1.089110
C30	H42	1.091225
C30	C31	1.513377
C31	H44	1.088199
C31	H46	1.089514
C31	H45	1.090436

Total SCF energy

	Value	Units
Total Energy	-2074.24376798	Eh
Nuclear Repulsion	3387.96534674	Eh
Electronic Energy	-5462.20911472	Eh
One Electron Energy	-9589.34905559	Eh
Two Electron Energy	4127.13994087	Eh
Potential Energy	-4141.85378667	Eh
Kinetic Energy	2067.61001870	Eh
Virial Ratio	2.00320841
Dispersion correction	-0.024433848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.51671	-16.70685	-1.19014
y	-28.90029	28.93345	0.03315
z	9.78749	-8.74353	1.04397
μ [Debye]			4.02489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24376798	Eh
Final Single Point Energy	-2074.26820182
Nuclear Repulsion	3387.96534674	Eh
Dispersion correction	-0.024433848	Eh

Report data

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