lactofen_CONF153_gas

Title:	lactofen_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/288188
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

46
lactofen_CONF153_gas
Cl	-0.526503	2.455245	2.315126
F	-4.936182	-0.042538	1.030249
F	-5.738076	1.730868	0.117342
F	-5.165161	0.057804	-1.109223
O	2.177700	-1.914292	-1.090794
O	0.306656	3.044177	-0.455128
O	-0.271596	-2.282052	-0.273423
O	2.279360	-1.817826	1.152042
O	0.028439	-4.471777	0.105191
O	4.925825	-1.110994	-0.126451
O	6.013942	0.709567	0.167619
N	4.995899	0.089007	-0.006115
C	2.543231	0.164638	-0.121984
C	1.729991	-3.266975	-1.073876
C	1.415827	2.274780	-0.323776
C	3.753795	0.837110	-0.092963
C	1.370119	0.891164	-0.249325
C	2.634226	2.945031	-0.285621
C	2.371493	-1.312204	0.073498
C	-0.920332	2.465527	-0.347616
C	3.801821	2.222730	-0.172882
C	-3.444131	1.335679	-0.149091
C	2.784476	-4.258965	-0.620262
C	-1.447295	2.150257	0.901646
C	-1.660430	2.216309	-1.490216
C	0.411958	-3.420885	-0.320918
C	-2.708851	1.589260	1.000305
C	-2.923182	1.656918	-1.394818
C	-4.826716	0.765728	-0.028858
C	-1.517111	-2.271210	0.435261
C	-2.674302	-2.686130	-0.444886
H	1.499369	-3.462605	-2.125973
H	0.428431	0.360141	-0.286698
H	2.657673	4.024324	-0.345735
H	4.752949	2.733822	-0.148239
H	2.986897	-4.192646	0.444911
H	3.711669	-4.084202	-1.163958
H	2.449725	-5.270409	-0.841113
H	-1.239743	2.466309	-2.454983
H	-3.100208	1.352262	1.980109
H	-3.486067	1.467156	-2.297820
H	-1.637632	-1.239571	0.766229
H	-1.448649	-2.903535	1.320902
H	-3.606083	-2.584241	0.111619
H	-2.587275	-3.724585	-0.759038
H	-2.746798	-2.055165	-1.330444

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	1.714293
F2	C29	1.336781
F3	C29	1.335457
F4	C29	1.335249
O5	C14	1.424949
O5	C19	1.325006
O6	C20	1.360843
O6	C15	1.356276
O7	C30	1.433059
O7	C26	1.329076
O8	C19	1.194738
O9	C26	1.197092
O10	N12	1.208054
O11	N12	1.204861
N12	C16	1.452592
C13	C19	1.499590
C13	C17	1.385730
C13	C16	1.385109
C14	C26	1.525728
C14	C23	1.517151
C14	H32	1.094699
C15	C18	1.391110
C15	C17	1.386371
C16	C21	1.388754
C17	H33	1.081739
C18	C21	1.377573
C18	H34	1.081220
C20	C24	1.392028
C20	C25	1.383976
C21	H35	1.080031
C22	C29	1.500280
C22	C28	1.387955
C22	C27	1.387822
C23	H37	1.088960
C23	H38	1.088050
C23	H36	1.086262
C24	C27	1.384187
C25	C28	1.384399
C25	H39	1.081782
C27	H40	1.081362
C28	H41	1.080862
C30	C31	1.511922
C30	H43	1.090359
C30	H42	1.090112
C31	H44	1.090089
C31	H46	1.089764
C31	H45	1.088418

Total SCF energy

	Value	Units
Total Energy	-2074.23778327	Eh
Nuclear Repulsion	3465.18880096	Eh
Electronic Energy	-5539.42658424	Eh
One Electron Energy	-9742.63385018	Eh
Two Electron Energy	4203.20726595	Eh
Potential Energy	-4141.85929745	Eh
Kinetic Energy	2067.62151417	Eh
Virial Ratio	2.00319994
Dispersion correction	-0.028270663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.25468	-15.56609	-1.31141
y	-21.74527	23.23757	1.49230
z	-10.07255	8.80914	-1.26341
μ [Debye]			5.98428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.23778327	Eh
Nuclear Repulsion	3465.18880096	Eh
Dispersion correction	-0.028270663	Eh

Report data

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