Cycloprothrin_CONF8_gas

Title:	Cycloprothrin_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454822
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C26H21Cl2NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cycloprothrin_CONF8_gas
Cl	-3.623650	-2.981300	0.301952
Cl	-5.087005	-0.499594	-0.097990
O	-2.272705	1.168427	0.384162
O	-2.568940	1.461066	-1.817473
O	2.781846	-2.454117	0.366335
O	2.746647	1.414650	0.814634
N	-2.357799	3.087006	3.075567
C	-2.430793	-0.761295	-0.907553
C	-3.707024	-1.471461	-0.562312
C	-3.257634	-1.421586	-1.975203
C	-1.094236	-1.302658	-0.525757
C	-2.454560	0.741343	-0.871166
C	-0.159808	-1.600737	-1.513078
C	-0.712265	-1.427447	0.802578
C	1.119848	-2.000334	-1.186068
C	0.571290	-1.821810	1.146873
C	-1.960717	2.544484	0.551293
C	1.507505	-2.100733	0.151196
C	-0.526669	2.825990	0.168585
C	-2.189857	2.830812	1.968971
C	0.476964	1.991245	0.645266
C	-0.217160	3.886631	-0.666491
C	3.309241	-2.468338	1.678764
C	1.791194	2.229858	0.286631
C	1.107055	4.124211	-1.008728
C	2.115775	3.302489	-0.537647
C	2.995370	-3.750436	2.426653
C	3.679708	0.841276	0.000580
C	3.422266	0.507320	-1.322655
C	4.908440	0.546610	0.575329
C	4.407210	-0.128168	-2.062864
C	5.879462	-0.095824	-0.175776
C	5.636072	-0.434367	-1.498809
H	-2.878922	-2.339785	-2.405290
H	-3.807386	-0.788303	-2.659661
H	-0.434119	-1.505610	-2.556775
H	-1.420531	-1.210062	1.591368
H	1.843550	-2.223211	-1.958659
H	0.821124	-1.902560	2.195419
H	-2.637288	3.172436	-0.037496
H	0.252955	1.150132	1.288479
H	-1.001336	4.522950	-1.055503
H	4.386427	-2.366933	1.547519
H	2.978231	-1.586895	2.238359
H	1.355032	4.955458	-1.654711
H	3.146943	3.491290	-0.807126
H	3.480250	-3.735094	3.403243
H	3.368649	-4.616937	1.881583
H	1.927293	-3.892852	2.589286
H	2.460793	0.722215	-1.769622
H	5.092798	0.819569	1.606278
H	4.204543	-0.391251	-3.092896
H	6.836297	-0.323227	0.275688
H	6.396694	-0.932163	-2.084439

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	C9	1.741700
Cl2	C9	1.750562
O3	C17	1.420846
O3	C12	1.338402
O4	C12	1.194396
O5	C18	1.339817
O5	C23	1.414503
O6	C28	1.364568
O6	C24	1.362440
N7	C20	1.148214
C8	C9	1.500764
C8	C10	1.503172
C8	C11	1.491719
C8	C12	1.503266
C9	C10	1.483476
C10	H35	1.082477
C10	H34	1.082353
C11	C14	1.387785
C11	C13	1.391693
C13	C15	1.379903
C13	H36	1.083328
C14	C16	1.386209
C14	H37	1.082168
C15	H38	1.081811
C15	C18	1.395934
C16	H39	1.080919
C16	C18	1.394872
C17	C19	1.510697
C17	C20	1.464343
C17	H40	1.094872
C19	C21	1.389713
C19	C22	1.384957
C21	H41	1.082300
C21	C24	1.383024
C22	H42	1.082203
C22	C25	1.388206
C23	H43	1.089880
C23	C27	1.517112
C23	H44	1.095288
C24	C26	1.391159
C25	C26	1.383713
C25	H45	1.081554
C26	H46	1.082392
C27	H49	1.089734
C27	H47	1.090446
C27	H48	1.089616
C28	C30	1.388145
C28	C29	1.388796
C29	C31	1.386315
C29	H50	1.081846
C30	C32	1.385555
C30	H51	1.082289
C31	H52	1.082244
C31	C33	1.386369
C32	H53	1.082158
C32	C33	1.387179
C33	H54	1.081346

Total SCF energy

	Value	Units
Total Energy	-2279.52679769	Eh
Nuclear Repulsion	3815.15615755	Eh
Electronic Energy	-6094.68295523	Eh
One Electron Energy	-10712.21516291	Eh
Two Electron Energy	4617.53220768	Eh
Potential Energy	-4552.05454698	Eh
Kinetic Energy	2272.52774930	Eh
Virial Ratio	2.00307985
Dispersion correction	-0.037640954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.92982	-44.25158	1.67823
y	-3.83072	3.28772	-0.54301
z	-1.34496	0.22849	-1.11647
μ [Debye]			5.30611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52679769	Eh
Final Single Point Energy	-2279.56443864
Nuclear Repulsion	3815.15615755	Eh
Dispersion correction	-0.037640954	Eh

Report data

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