MECP-4b_Opt

Title:	MECP-4b_Opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/479949
Program:	Orca 6.0.1 - RELEASE
Author:	Hölter, Niklas
Formula:	C25H25NO4
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

55
MECP-4b_Opt
C	1.054979	4.126378	2.338569
C	0.225202	3.269335	1.432718
C	-0.867754	3.797602	0.723051
C	-1.653531	2.963631	-0.018564
C	-1.357635	1.573761	-0.057480
C	-2.141358	0.609246	-0.648873
C	-1.169958	-0.625249	-3.908077
C	-1.072401	-1.400294	-2.838660
C	0.017807	-1.358546	-1.811189
C	1.057540	-0.250558	-1.949485
C	1.693326	-0.194875	-0.555728
C	2.593240	1.021495	-0.378507
O	3.449710	0.845240	0.622824
C	4.336411	1.929505	0.895826
O	2.556651	2.003688	-1.069206
C	2.543100	-1.446396	-0.315124
O	3.528526	-1.525124	-1.206199
C	4.411217	-2.641846	-1.076523
O	2.348209	-2.272226	0.535818
C	0.446242	-0.230091	0.378503
C	-0.491437	-1.253700	-0.332043
C	-1.901825	-0.812151	-0.165408
C	-2.838534	-1.428067	0.664507
C	-4.105881	-0.812508	0.895561
C	-5.058162	-1.402026	1.696737
C	-4.816056	-2.635162	2.298206
C	-3.589681	-3.269464	2.083376
C	-2.623382	-2.692271	1.295771
C	-0.147235	1.157887	0.589356
N	0.575947	1.986988	1.325273
H	0.728979	5.163917	2.316257
H	2.104358	4.083812	2.048105
H	0.987132	3.762038	3.364416
H	-1.091233	4.853580	0.790403
H	-2.523114	3.337265	-0.544243
H	-2.857952	0.851267	-1.422217
H	-0.447200	0.151486	-4.125898
H	-1.986446	-0.743372	-4.608110
H	-1.826814	-2.164591	-2.674053
H	0.539259	-2.318457	-1.884003
H	0.587105	0.715106	-2.136736
H	1.785055	-0.430781	-2.737491
H	4.919454	1.624839	1.758061
H	3.770009	2.830839	1.118837
H	4.984767	2.111231	0.040813
H	3.861549	-3.573836	-1.191363
H	4.898202	-2.625122	-0.103628
H	5.142757	-2.532171	-1.869760
H	0.733968	-0.617344	1.352949
H	-0.338680	-2.212779	0.148976
H	-4.320724	0.140195	0.430247
H	-6.005742	-0.902554	1.852978
H	-5.568673	-3.097628	2.922232
H	-3.392047	-4.227279	2.547377
H	-1.687244	-3.213858	1.160817

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H32	1.089669
C1	H33	1.090738
C1	H31	1.087778
C1	C2	1.497871
C2	N30	1.333784
C2	C3	1.406146
C3	H34	1.081466
C3	C4	1.364898
C4	C5	1.421551
C4	H35	1.082643
C5	C29	1.434021
C5	C6	1.376320
C6	C22	1.520357
C6	H36	1.081731
C7	H38	1.081967
C7	H37	1.083117
C7	C8	1.324336
C8	C9	1.498664
C8	H39	1.086455
C9	H40	1.094826
C9	C10	1.525716
C9	C21	1.567863
C10	H41	1.090357
C10	H42	1.087526
C10	C11	1.532933
C11	C20	1.558604
C11	C16	1.531767
C11	C12	1.523420
C12	O15	1.201294
C12	O13	1.329387
O13	C14	1.427025
C14	H44	1.087634
C14	H45	1.088318
C14	H43	1.084532
C16	O19	1.201699
C16	O17	1.330893
O17	C18	1.429345
C18	H47	1.088099
C18	H48	1.084622
C18	H46	1.088085
C20	H49	1.087334
C20	C29	1.524191
C20	C21	1.559453
C21	H50	1.083765
C21	C22	1.487255
C22	C23	1.394824
C23	C24	1.427749
C23	C28	1.429334
C24	H51	1.081812
C24	C25	1.377045
C25	C26	1.393199
C25	H52	1.082493
C26	C27	1.397314
C26	H53	1.081534
C27	C28	1.373757
C27	H54	1.082481
C28	H55	1.080102
C29	N30	1.323622

Solvation input


CPCM Dielectric	-0.01419553448898Eh
Parameters:
Epsilon	2.3870
Refrac	1.4961
Epsilon function type	CPCM
Radii (Å):
C	2.0400
O	1.8240
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1323.47296729609548	Eh
Nuclear Repulsion	3032.08255203791623	Eh
Electronic Energy	-4355.54132298052355	Eh
One Electron Energy	-7831.26631483207984	Eh
Two Electron Energy	3475.72499185155584	Eh
Potential Energy	-2641.25783488980323	Eh
Kinetic Energy	1317.78486759370753	Eh
Virial Ratio	2.00431640994085

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.4729673	Eh
Dispersion correction	-0.03358538	Eh
Final Single Point Energy	-1323.51679324	Eh
CPCM Dielectric	-0.01419553	Eh
Nuclear Repulsion	3032.08255204	Eh
<S^2>	0.9	(expected value: 0)

Report data

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