Isocycloseram_CONF25_gas

Title:	Isocycloseram_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348372
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H19Cl2F4N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
Isocycloseram_CONF25_gas
Cl	-7.373491	-1.521495	-1.247779
Cl	-6.281388	0.980775	3.342825
F	-3.278326	3.323469	-0.117317
F	-1.831020	2.887200	-1.649016
F	-3.930587	2.608772	-2.042901
F	-7.830064	-0.602626	1.460460
O	-2.540788	0.253649	-1.745406
O	8.943009	-0.558885	0.976765
O	7.380952	-1.191142	-2.033345
O	4.838811	-1.651422	2.176184
N	-1.286051	-0.263609	-1.623747
N	5.529965	-1.185889	0.090264
N	8.877145	-0.593675	-0.407622
C	-2.881579	1.043035	-0.605787
C	-1.693111	0.875129	0.351495
C	-0.778217	0.052517	-0.503556
C	-4.212646	0.588971	-0.046734
C	-2.985947	2.485721	-1.118340
C	0.565611	-0.367098	-0.116930
C	6.906406	-1.472451	0.354363
C	-4.588230	0.953699	1.240029
C	-5.073718	-0.172940	-0.824328
C	7.585219	-0.614191	1.413540
C	1.323137	-1.194189	-0.943347
C	3.171514	-1.086572	0.575508
C	2.620188	-1.566792	-0.621761
C	1.112156	0.058559	1.089256
C	7.728266	-1.094721	-0.875795
C	2.398553	-0.311267	1.431390
C	4.572539	-1.362427	1.027032
C	-6.295194	-0.574096	-0.309745
C	-5.809200	0.549383	1.751358
C	9.967999	0.009866	-1.117359
C	-6.664624	-0.213692	0.974550
C	3.350054	-2.496703	-1.554492
C	10.024875	1.519910	-0.947752
H	-1.966891	0.334804	1.260002
H	-1.236301	1.816789	0.660657
H	7.053721	-2.537915	0.573700
H	-3.940180	1.550285	1.867607
H	-4.803253	-0.472255	-1.826156
H	7.141220	0.388156	1.432995
H	7.576188	-1.039415	2.412985
H	0.882776	-1.559398	-1.862555
H	0.544338	0.681208	1.768322
H	5.286449	-0.958336	-0.860835
H	2.819179	0.013609	2.373413
H	10.901689	-0.454068	-0.791058
H	9.823078	-0.258488	-2.163404
H	2.637440	-3.068196	-2.146700
H	3.987627	-1.965320	-2.264836
H	3.978777	-3.209211	-1.023292
H	10.865998	1.924428	-1.510242
H	10.156840	1.799530	0.096255
H	9.114716	1.989156	-1.319937

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	C31	1.714700
Cl2	C32	1.715176
F3	C18	1.337667
F4	C18	1.332914
F5	C18	1.327516
F6	C34	1.321222
O7	N11	1.362616
O7	C14	1.427585
O8	N13	1.386389
O8	C23	1.427384
O9	C28	1.212372
O10	C30	1.214483
N11	C16	1.269905
N12	C20	1.430544
N12	C30	1.351061
N12	H46	1.007804
N13	C33	1.434556
N13	C28	1.337967
C14	C15	1.535265
C14	C18	1.534583
C14	C17	1.513425
C15	H37	1.091921
C15	H38	1.091320
C15	C16	1.498277
C16	C19	1.459942
C17	C21	1.389190
C17	C22	1.388022
C19	C27	1.390964
C19	C24	1.393158
C20	H39	1.097736
C20	C28	1.526900
C20	C23	1.522909
C21	H40	1.081544
C21	C32	1.384087
C22	C31	1.384820
C22	H41	1.080000
C23	H43	1.086180
C23	H42	1.096455
C24	H44	1.082700
C24	C26	1.387297
C25	C29	1.389640
C25	C26	1.402863
C25	C30	1.497612
C26	C35	1.505797
C27	C29	1.381537
C27	H45	1.082238
C29	H47	1.081609
C31	C34	1.384118
C32	C34	1.384725
C33	H48	1.092467
C33	C36	1.520603
C33	H49	1.089599
C35	H51	1.092454
C35	H50	1.088638
C35	H52	1.088638
C36	H53	1.089733
C36	H55	1.089543
C36	H54	1.088831

Total SCF energy

	Value	Units
Total Energy	-2672.97024032	Eh
Nuclear Repulsion	4077.09677594	Eh
Electronic Energy	-6750.06701626	Eh
One Electron Energy	-11784.29314954	Eh
Two Electron Energy	5034.22613328	Eh
Potential Energy	-5337.94454851	Eh
Kinetic Energy	2664.97430820	Eh
Virial Ratio	2.00300038
Dispersion correction	-0.029163851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	110.07087	-108.38108	1.68979
y	-11.66245	12.21900	0.55654
z	-3.70157	4.13935	0.43778
μ [Debye]			4.65697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2672.97024032	Eh
Final Single Point Energy	-2672.99940417
Nuclear Repulsion	4077.09677594	Eh
Dispersion correction	-0.029163851	Eh

Report data

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