cafenstrole_CONF34_gas

Title:	cafenstrole_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368574
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_CONF34_gas
S	1.117904	1.181891	-1.050050
O	0.794727	2.339507	-0.241694
O	1.350833	1.346450	-2.468748
O	-3.668113	-2.148285	0.384148
N	-3.935374	0.035929	0.931653
N	-2.060812	-0.735660	-0.308306
N	-1.258384	0.312264	-0.102887
N	-0.339508	-1.098601	-1.585111
C	2.452009	0.254485	-0.307878
C	3.268991	-0.559520	-1.115825
C	2.662718	0.359218	1.078399
C	4.619351	-1.067767	0.846996
C	4.342920	-1.195415	-0.505327
C	3.756913	-0.306864	1.618437
C	-0.253418	0.055217	-0.890905
C	3.065578	-0.836054	-2.581713
C	1.786081	1.110162	2.045998
C	-5.125911	-0.296825	1.709441
C	-3.719430	1.463034	0.695794
C	-3.296443	-0.998777	0.368747
C	5.817878	-1.734147	1.450604
C	-1.482690	-1.582248	-1.193158
C	-6.380280	-0.427714	0.860515
C	-2.993468	2.159144	1.832252
H	4.982829	-1.821334	-1.116462
H	3.932750	-0.227888	2.684800
H	-4.946479	-1.217829	2.261579
H	-5.251975	0.493720	2.450936
H	-3.190764	1.619332	-0.239615
H	-4.709898	1.904503	0.559481
H	3.725638	-1.648271	-2.882369
H	2.045304	-1.138009	-2.807576
H	3.296327	0.028099	-3.199728
H	0.728029	0.885142	1.922032
H	2.062119	0.834172	3.062313
H	1.897377	2.187230	1.948213
H	5.966204	-2.735320	1.046324
H	6.723293	-1.162495	1.238341
H	5.731177	-1.817917	2.532873
H	-1.934168	-2.509076	-1.506447
H	-6.294628	-1.255456	0.159146
H	-7.243949	-0.616887	1.498014
H	-6.582973	0.483678	0.296446
H	-1.977947	1.783920	1.931124
H	-2.935917	3.228786	1.631926
H	-3.511480	2.028646	2.783216

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	1.447080
S1	O2	1.448433
S1	C9	1.786264
S1	C15	1.781922
O4	C20	1.208199
N5	C19	1.462494
N5	C20	1.340042
N5	C18	1.460499
N6	C20	1.433323
N6	C22	1.354215
N6	N7	1.335752
N7	C15	1.302690
N8	C22	1.301694
N8	C15	1.349307
C9	C11	1.406105
C9	C10	1.408134
C10	C13	1.389386
C10	C16	1.505548
C11	C14	1.390169
C11	C17	1.506206
C12	C14	1.384880
C12	C13	1.386177
C12	C21	1.498290
C13	H25	1.083856
C14	H26	1.083645
C16	H32	1.087727
C16	H31	1.088931
C16	H33	1.087174
C17	H34	1.088795
C17	H35	1.088698
C17	H36	1.087209
C18	H27	1.088715
C18	C23	1.520279
C18	H28	1.091178
C19	C24	1.517606
C19	H29	1.085775
C19	H30	1.092933
C21	H38	1.091613
C21	H37	1.089858
C21	H39	1.088963
C22	H40	1.077494
C23	H42	1.090007
C23	H41	1.088307
C23	H43	1.090822
C24	H45	1.089760
C24	H44	1.087130
C24	H46	1.090733

Total SCF energy

	Value	Units
Total Energy	-1465.92021245	Eh
Nuclear Repulsion	2354.75970304	Eh
Electronic Energy	-3820.67991549	Eh
One Electron Energy	-6683.29277182	Eh
Two Electron Energy	2862.61285633	Eh
Potential Energy	-2926.44613149	Eh
Kinetic Energy	1460.52591904	Eh
Virial Ratio	2.00369339
Dispersion correction	-0.023702896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.11720	6.47886	-0.63834
y	-0.51617	-0.09161	-0.60779
z	15.14522	-13.81293	1.33229
μ [Debye]			4.06043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.92021245	Eh
Final Single Point Energy	-1465.94391534
Nuclear Repulsion	2354.75970304	Eh
Dispersion correction	-0.023702896	Eh

Report data

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