cafenstrole_CONF82_gas

Title:	cafenstrole_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368558
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cafenstrole_CONF82_gas
S	1.103064	1.184661	-1.149743
O	0.769626	2.363937	-0.377696
O	1.424828	1.316184	-2.554322
O	-4.213391	-1.510797	-0.653107
N	-3.779708	-0.149735	1.111424
N	-2.124144	-0.684606	-0.498200
N	-1.323482	0.364036	-0.288376
N	-0.376982	-1.068007	-1.732879
C	2.355238	0.226054	-0.305507
C	3.197636	-0.627782	-1.043079
C	2.462749	0.333016	1.092539
C	4.357523	-1.192159	1.023758
C	4.187466	-1.310640	-0.346773
C	3.476369	-0.382639	1.720564
C	-0.298408	0.089384	-1.043616
C	3.105581	-0.895964	-2.521681
C	1.559704	1.143259	1.986130
C	-5.187722	-0.167051	1.497332
C	-2.857866	0.381597	2.113410
C	-3.465314	-0.816504	-0.008158
C	5.464006	-1.921236	1.723545
C	-1.543293	-1.528385	-1.383040
C	-5.585904	-1.405515	2.284304
C	-2.742488	1.894989	2.098866
H	4.845479	-1.967919	-0.903424
H	3.572347	-0.303453	2.797084
H	-5.363387	0.731285	2.091251
H	-5.802315	-0.075119	0.603372
H	-3.231468	0.045405	3.084325
H	-1.877397	-0.073807	2.000445
H	3.406534	-0.036298	-3.115307
H	3.767283	-1.723513	-2.772235
H	2.099184	-1.170790	-2.829767
H	1.745068	0.866089	3.022722
H	1.739127	2.211179	1.886723
H	0.501972	0.981058	1.785123
H	6.423735	-1.435539	1.539663
H	5.311987	-1.947229	2.801498
H	5.550252	-2.949228	1.371637
H	-2.007865	-2.438588	-1.725004
H	-5.485752	-2.303999	1.678454
H	-4.980361	-1.525364	3.183674
H	-6.626401	-1.327550	2.599451
H	-2.114963	2.223351	2.927827
H	-2.289248	2.243400	1.174485
H	-3.714787	2.374708	2.216386

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O3	1.446953
S1	O2	1.448423
S1	C9	1.788743
S1	C15	1.781858
O4	C20	1.207320
N5	C19	1.461534
N5	C20	1.340481
N5	C18	1.460044
N6	C20	1.433972
N6	C22	1.353622
N6	N7	1.335940
N7	C15	1.302535
N8	C22	1.301774
N8	C15	1.349374
C9	C11	1.406248
C9	C10	1.408078
C10	C13	1.389568
C10	C16	1.505543
C11	C14	1.390684
C11	C17	1.506814
C12	C14	1.384664
C12	C13	1.386114
C12	C21	1.498519
C13	H25	1.083908
C14	H26	1.083687
C16	H33	1.087787
C16	H32	1.088790
C16	H31	1.087194
C17	H36	1.088811
C17	H34	1.088901
C17	H35	1.087441
C18	C23	1.520417
C18	H27	1.091149
C18	H28	1.088733
C19	C24	1.517853
C19	H29	1.093288
C19	H30	1.086956
C21	H37	1.091235
C21	H39	1.089975
C21	H38	1.088930
C22	H40	1.077607
C23	H41	1.088282
C23	H43	1.089968
C23	H42	1.090831
C24	H44	1.090314
C24	H46	1.090553
C24	H45	1.086875

Total SCF energy

	Value	Units
Total Energy	-1465.91936576	Eh
Nuclear Repulsion	2367.37569271	Eh
Electronic Energy	-3833.29505846	Eh
One Electron Energy	-6708.30674518	Eh
Two Electron Energy	2875.01168672	Eh
Potential Energy	-2926.43883414	Eh
Kinetic Energy	1460.51946839	Eh
Virial Ratio	2.00369724
Dispersion correction	-0.024363376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.99454	3.77000	-0.22454
y	-5.32850	4.07095	-1.25756
z	22.73133	-20.46432	2.26701
μ [Debye]			6.61413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91936576	Eh
Final Single Point Energy	-1465.94372913
Nuclear Repulsion	2367.37569271	Eh
Dispersion correction	-0.024363376	Eh

Report data

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