cafenstrole_CONF88_water

Title:	cafenstrole_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368436
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_CONF88_water
S	1.313721	2.072746	0.330386
O	2.064130	2.468985	1.515971
O	1.144016	3.075047	-0.714093
O	-4.337102	0.287116	0.688485
N	-2.917704	-1.432922	0.249468
N	-2.122189	0.683322	0.911987
N	-0.963815	0.678335	0.258143
N	-0.967598	2.268444	1.848310
C	1.944694	0.539718	-0.309475
C	2.145825	0.351527	-1.687742
C	2.218582	-0.480036	0.625747
C	2.978005	-1.889990	-1.203464
C	2.669963	-0.873483	-2.093435
C	2.730309	-1.676636	0.146676
C	-0.319184	1.627778	0.865066
C	1.833220	1.337375	-2.779959
C	1.985787	-0.387474	2.109155
C	-4.014186	-2.249998	-0.281536
C	-1.630499	-2.109377	0.429595
C	-3.220710	-0.187992	0.601016
C	3.563997	-3.182206	-1.676739
C	-2.117435	1.649008	1.847034
C	-4.426537	-1.865035	-1.689730
C	-0.896491	-2.381188	-0.868101
H	2.834499	-1.035343	-3.151978
H	2.936158	-2.470652	0.854652
H	-3.667754	-3.281856	-0.270225
H	-4.865867	-2.203257	0.398284
H	-1.003597	-1.551206	1.119178
H	-1.850813	-3.053425	0.930715
H	2.438679	2.238992	-2.716282
H	2.040050	0.874817	-3.742842
H	0.786425	1.636419	-2.780906
H	2.077455	-1.379313	2.546706
H	2.717546	0.252733	2.598188
H	0.996030	-0.018151	2.375402
H	3.399776	-3.331506	-2.742672
H	4.641866	-3.198916	-1.504219
H	3.140900	-4.030907	-1.139861
H	-2.948748	1.844041	2.505483
H	-3.589626	-1.946078	-2.383393
H	-5.211516	-2.539888	-2.031768
H	-4.818908	-0.850256	-1.743709
H	-0.632640	-1.459556	-1.383897
H	0.022269	-2.926818	-0.652139
H	-1.490168	-2.997032	-1.544811

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	C9	1.776999
S1	O2	1.457989
S1	O3	1.457513
S1	C15	1.774897
O4	C20	1.216433
N5	C20	1.328627
N5	C19	1.465242
N5	C18	1.466919
N6	C22	1.344204
N6	N7	1.330176
N6	C20	1.436189
N7	C15	1.298209
N8	C22	1.306073
N8	C15	1.340769
C9	C10	1.405521
C9	C11	1.410515
C10	C16	1.504180
C10	C13	1.392823
C11	C17	1.504414
C11	C14	1.386804
C12	C14	1.389155
C12	C13	1.385722
C12	C21	1.495727
C13	H25	1.083413
C14	H26	1.083543
C16	H33	1.088673
C16	H32	1.088064
C16	H31	1.087910
C17	H36	1.089452
C17	H35	1.088343
C17	H34	1.087933
C18	H27	1.088519
C18	H28	1.090734
C18	C23	1.516984
C19	H29	1.086317
C19	H30	1.091277
C19	C24	1.515475
C21	H37	1.088794
C21	H38	1.091716
C21	H39	1.089744
C22	H40	1.078274
C23	H41	1.090026
C23	H42	1.090233
C23	H43	1.089332
C24	H45	1.090170
C24	H46	1.090712
C24	H44	1.088608

Solvation input


CPCM Dielectric	-0.05070926Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94206707	Eh
Nuclear Repulsion	2438.96334067	Eh
Electronic Energy	-3904.90540774	Eh
One Electron Energy	-6851.39332347	Eh
Two Electron Energy	2946.48791573	Eh
Potential Energy	-2926.46858647	Eh
Kinetic Energy	1460.52651940	Eh
Virial Ratio	2.00370794
Dispersion correction	-0.027532936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40959	1.05530	-0.35429
y	-30.47117	25.07118	-5.39999
z	-13.18032	12.44141	-0.73891
μ [Debye]			13.88283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94206707	Eh
Final Single Point Energy	-1465.96960001
CPCM Dielectric	-0.05070926	Eh
Nuclear Repulsion	2438.96334067	Eh
Dispersion correction	-0.027532936	Eh

Report data

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