lactofen_CONF25_gas

Title:	lactofen_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363408
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_CONF25_gas
Cl	-0.567911	2.365953	2.458787
F	-5.558020	1.197073	-1.077038
F	-4.603428	-0.605542	-0.398514
F	-5.354452	0.812365	1.031855
O	2.125887	-1.825554	0.646878
O	0.334724	3.144829	-0.231572
O	-0.213849	-4.329864	-0.244192
O	2.358892	-1.767930	-1.585732
O	-0.418829	-2.101499	-0.129329
O	4.924561	-1.057671	-0.140892
O	6.049757	0.752967	-0.337379
N	5.013886	0.142035	-0.253694
C	2.558671	0.239550	-0.332979
C	1.630791	-3.151431	0.588831
C	1.438908	2.359754	-0.239895
C	3.775551	0.899997	-0.274385
C	1.383998	0.975380	-0.309740
C	2.663977	3.018498	-0.190805
C	2.385981	-1.237756	-0.515683
C	-0.893309	2.555095	-0.204536
C	3.830174	2.286245	-0.207194
C	-3.406756	1.391751	-0.155925
C	1.640056	-3.701569	2.004863
C	-1.449071	2.147684	1.002904
C	-1.598598	2.382060	-1.382969
C	0.217758	-3.106938	0.019276
C	-2.705906	1.566947	1.027741
C	-2.854936	1.803982	-1.361608
C	-4.738374	0.700585	-0.146479
C	-1.538107	-4.476802	-0.776500
C	-1.588649	-4.202619	-2.263719
H	2.258178	-3.772548	-0.056860
H	0.438795	0.449141	-0.351677
H	2.692178	4.097896	-0.134121
H	4.784903	2.789028	-0.161758
H	2.654081	-3.688767	2.401581
H	1.286929	-4.730714	2.012559
H	1.005221	-3.111187	2.665208
H	-1.155835	2.705206	-2.315614
H	-3.119784	1.255049	1.976284
H	-3.392939	1.675482	-2.290339
H	-2.232629	-3.831904	-0.235594
H	-1.802183	-5.512093	-0.565155
H	-1.366090	-3.161693	-2.490664
H	-2.591255	-4.418464	-2.635017
H	-0.887891	-4.835843	-2.807315

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	1.715715
F2	C29	1.335762
F3	C29	1.337049
F4	C29	1.334360
O5	C14	1.416488
O5	C19	1.328421
O6	C15	1.354856
O6	C20	1.362565
O7	C26	1.323347
O7	C30	1.434783
O8	C19	1.194497
O9	C26	1.199264
O10	N12	1.208304
O11	N12	1.205516
N12	C16	1.452036
C13	C16	1.385792
C13	C17	1.386305
C13	C19	1.498544
C14	C26	1.524151
C14	C23	1.519172
C14	H32	1.093763
C15	C17	1.387222
C15	C18	1.391814
C16	C21	1.388950
C17	H33	1.082633
C18	C21	1.377127
C18	H34	1.081253
C20	C24	1.390240
C20	C25	1.384225
C21	H35	1.079983
C22	C27	1.386705
C22	C28	1.388564
C22	C29	1.500335
C23	H36	1.088942
C23	H38	1.089781
C23	H37	1.088070
C24	C27	1.384741
C25	C28	1.383118
C25	H39	1.081799
C27	H40	1.080884
C28	H41	1.080972
C30	H43	1.089142
C30	C31	1.513126
C30	H42	1.091253
C31	H45	1.090720
C31	H44	1.088377
C31	H46	1.089739

Total SCF energy

	Value	Units
Total Energy	-2074.24386385	Eh
Nuclear Repulsion	3406.99189824	Eh
Electronic Energy	-5481.23576209	Eh
One Electron Energy	-9627.41185519	Eh
Two Electron Energy	4146.17609310	Eh
Potential Energy	-4141.85441250	Eh
Kinetic Energy	2067.61054864	Eh
Virial Ratio	2.00320820
Dispersion correction	-0.024703133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.93065	-15.29934	-1.36868
y	-27.24352	27.28771	0.04419
z	-7.45104	7.65137	0.20033
μ [Debye]			3.51778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24386385	Eh
Final Single Point Energy	-2074.26856699
Nuclear Repulsion	3406.99189824	Eh
Dispersion correction	-0.024703133	Eh

Report data

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