cafenstrole_CONF140_octanol

Title:	cafenstrole_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368533
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_CONF140_octanol
S	0.998236	1.047016	-1.469845
O	0.621381	2.342311	-0.926836
O	1.279758	0.960861	-2.892967
O	-4.188554	-1.700282	-0.485726
N	-3.649456	-0.352250	1.258978
N	-2.096479	-0.856197	-0.450616
N	-1.375442	0.265810	-0.434040
N	-0.345975	-1.321243	-1.643968
C	2.307510	0.307966	-0.512599
C	3.246792	-0.542988	-1.132039
C	2.332235	0.544896	0.876025
C	4.294320	-0.886816	1.042973
C	4.225405	-1.110103	-0.325166
C	3.338704	-0.064826	1.618256
C	-0.346405	-0.068865	-1.156921
C	3.292561	-0.914631	-2.589651
C	1.356813	1.395540	1.644724
C	-5.039251	-0.342344	1.723572
C	-2.655042	0.216470	2.168728
C	-3.407704	-0.997035	0.121219
C	5.359973	-1.540428	1.865139
C	-1.474427	-1.793676	-1.192786
C	-5.933670	0.590761	0.929044
C	-2.693826	1.729977	2.229433
H	4.956977	-1.763202	-0.786704
H	3.367767	0.108365	2.687406
H	-5.436750	-1.358112	1.715235
H	-5.017910	-0.028340	2.765885
H	-2.864550	-0.199993	3.156292
H	-1.661509	-0.134283	1.905205
H	2.349029	-1.317790	-2.951505
H	3.561321	-0.072303	-3.224427
H	4.049590	-1.683468	-2.733653
H	0.315044	1.157673	1.433990
H	1.510134	1.238778	2.710956
H	1.497343	2.457061	1.448685
H	5.322326	-1.218811	2.904829
H	5.253786	-2.626670	1.847069
H	6.353408	-1.312110	1.476550
H	-1.871587	-2.782864	-1.356643
H	-6.933600	0.591564	1.364481
H	-5.559065	1.614232	0.951474
H	-6.029972	0.284603	-0.111854
H	-2.483449	2.175273	1.258165
H	-3.662412	2.095360	2.573747
H	-1.943626	2.086047	2.936525

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	1.453256
S1	O2	1.454190
S1	C9	1.782334
S1	C15	1.775154
O4	C20	1.213534
N5	C20	1.329920
N5	C18	1.465427
N5	C19	1.462856
N6	C20	1.437408
N6	C22	1.347825
N6	N7	1.333817
N7	C15	1.301338
N8	C15	1.343751
N8	C22	1.303903
C9	C11	1.408909
C9	C10	1.410702
C10	C13	1.389369
C10	C16	1.504941
C11	C14	1.391276
C11	C17	1.505304
C12	C13	1.387952
C12	C21	1.496256
C12	C14	1.385576
C13	H25	1.083860
C14	H26	1.083477
C16	H32	1.088434
C16	H33	1.088549
C16	H31	1.087993
C17	H34	1.089161
C17	H36	1.088580
C17	H35	1.088546
C18	H27	1.090807
C18	H28	1.088793
C18	C23	1.517216
C19	C24	1.515220
C19	H30	1.086085
C19	H29	1.092070
C21	H37	1.088949
C21	H39	1.090891
C21	H38	1.091569
C22	H40	1.078461
C23	H41	1.090626
C23	H42	1.090103
C23	H43	1.089255
C24	H46	1.090672
C24	H45	1.090970
C24	H44	1.088994

Solvation input


CPCM Dielectric	-0.03855015Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94732033	Eh
Nuclear Repulsion	2375.05768045	Eh
Electronic Energy	-3841.00500078	Eh
One Electron Energy	-6724.18924236	Eh
Two Electron Energy	2883.18424158	Eh
Potential Energy	-2926.43868000	Eh
Kinetic Energy	1460.49135966	Eh
Virial Ratio	2.00373570
Dispersion correction	-0.024901324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.80542	3.94322	0.13780
y	0.21631	-1.80245	-1.58614
z	21.99212	-18.08828	3.90384
μ [Debye]			10.71627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94732033	Eh
Final Single Point Energy	-1465.97222166
CPCM Dielectric	-0.03855015	Eh
Nuclear Repulsion	2375.05768045	Eh
Dispersion correction	-0.024901324	Eh

Report data

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