cafenstrole_CONF103_octanol

Title:	cafenstrole_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368552
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_CONF103_octanol
S	1.183363	1.672073	0.673629
O	1.583929	2.234419	1.952834
O	0.823641	2.589137	-0.395735
O	-4.210392	-0.658467	1.605542
N	-3.937409	-0.085072	-0.579648
N	-2.127614	-0.115409	0.941062
N	-1.356500	0.805200	0.361862
N	-0.225106	-0.273058	1.974219
C	2.364667	0.470685	0.096224
C	2.204790	-0.037057	-1.208366
C	3.396544	0.018311	0.942967
C	4.166861	-1.433053	-0.859688
C	3.120509	-0.985214	-1.651194
C	4.278958	-0.922696	0.426299
C	-0.239699	0.666661	1.012293
C	1.120840	0.348736	-2.178203
C	3.629695	0.439151	2.368418
C	-3.085565	-0.099158	-1.779269
C	-5.381745	-0.159218	-0.807836
C	-3.523592	-0.312573	0.666839
C	5.156418	-2.433774	-1.368766
C	-1.439064	-0.744292	1.916844
C	-2.355290	-1.411049	-2.011730
C	-5.865213	-1.547323	-1.185700
H	3.002669	-1.387860	-2.650349
H	5.081359	-1.277910	1.062450
H	-3.758270	0.087795	-2.614654
H	-2.389034	0.735275	-1.758885
H	-5.897022	0.192597	0.083868
H	-5.614048	0.551454	-1.601515
H	1.090722	-0.379866	-2.986447
H	0.125714	0.379067	-1.739882
H	1.310411	1.323314	-2.626574
H	2.767270	0.239338	3.003162
H	4.468205	-0.126064	2.771502
H	3.874420	1.494687	2.461286
H	6.104732	-1.948806	-1.609872
H	5.370134	-3.197334	-0.620349
H	4.801732	-2.930028	-2.270930
H	-1.854196	-1.529006	2.528810
H	-3.045914	-2.254720	-2.028108
H	-1.854207	-1.373330	-2.980145
H	-1.591584	-1.614389	-1.260932
H	-5.434669	-1.885196	-2.128753
H	-5.622535	-2.279632	-0.415368
H	-6.949239	-1.536926	-1.305477

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	1.781070
S1	O3	1.453941
S1	O2	1.453634
S1	C15	1.775008
O4	C20	1.213466
N5	C20	1.332941
N5	C19	1.464129
N5	C18	1.471369
N6	C20	1.436254
N6	N7	1.333271
N6	C22	1.349721
N7	C15	1.299807
N8	C15	1.344837
N8	C22	1.303475
C9	C10	1.409013
C9	C11	1.409392
C10	C16	1.504782
C10	C13	1.390554
C11	C17	1.504452
C11	C14	1.389638
C12	C21	1.496605
C12	C14	1.388090
C12	C13	1.386324
C13	H25	1.083661
C14	H26	1.083842
C16	H32	1.087806
C16	H33	1.089392
C16	H31	1.088589
C17	H36	1.087507
C17	H34	1.089313
C17	H35	1.088597
C18	H27	1.088739
C18	H28	1.087129
C18	C23	1.519341
C19	H30	1.090388
C19	H29	1.088311
C19	C24	1.517682
C21	H38	1.090333
C21	H37	1.092074
C21	H39	1.089023
C22	H40	1.078245
C23	H43	1.090088
C23	H41	1.090418
C23	H42	1.091025
C24	H45	1.090220
C24	H46	1.090673
C24	H44	1.090356

Solvation input


CPCM Dielectric	-0.03852655Eh
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	-1465.94629735	Eh
Nuclear Repulsion	2376.28578877	Eh
Electronic Energy	-3842.23208613	Eh
One Electron Energy	-6726.58130663	Eh
Two Electron Energy	2884.34922051	Eh
Potential Energy	-2926.43259828	Eh
Kinetic Energy	1460.48630093	Eh
Virial Ratio	2.00373848
Dispersion correction	-0.025293425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.95394	4.51517	-0.43878
y	-18.03096	14.92675	-3.10421
z	-18.88403	16.21030	-2.67373
μ [Debye]			10.47317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.94629735	Eh
Final Single Point Energy	-1465.97159078
CPCM Dielectric	-0.03852655	Eh
Nuclear Repulsion	2376.28578877	Eh
Dispersion correction	-0.025293425	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License