cafenstrole_CONF122_gas

Title:	cafenstrole_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368591
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_CONF122_gas
S	1.121565	1.233830	-1.078954
O	0.762690	2.381601	-0.271948
O	1.477362	1.420666	-2.469177
O	-3.725458	-2.118579	0.012349
N	-4.022359	0.041896	0.634242
N	-2.122945	-0.661642	-0.603649
N	-1.310248	0.351374	-0.289461
N	-0.367132	-0.955274	-1.850618
C	2.357233	0.251565	-0.240211
C	3.227222	-0.561377	-0.988705
C	2.430587	0.306099	1.165003
C	4.350733	-1.186255	1.080736
C	4.212839	-1.256284	-0.295267
C	3.439560	-0.417149	1.787881
C	-0.284404	0.138147	-1.064241
C	3.175288	-0.773585	-2.478231
C	1.490842	1.064381	2.065492
C	-5.157650	-0.348656	1.470923
C	-3.825638	1.474013	0.416479
C	-3.366151	-0.966021	0.043471
C	5.454519	-1.913319	1.787039
C	-1.530121	-1.446579	-1.533272
C	-4.745381	-0.983838	2.788795
C	-3.193524	2.183940	1.598893
H	4.892625	-1.882357	-0.861066
H	3.507912	-0.379721	2.868964
H	-5.731209	0.557918	1.662564
H	-5.809159	-1.023390	0.913598
H	-3.233134	1.640112	-0.477595
H	-4.812619	1.895161	0.208399
H	3.501316	0.106068	-3.028296
H	3.838310	-1.596379	-2.740849
H	2.177316	-1.026796	-2.828269
H	1.645503	2.138887	2.005040
H	0.442494	0.878857	1.837953
H	1.661801	0.757332	3.095987
H	6.304735	-1.249995	1.957052
H	5.133312	-2.283331	2.760326
H	5.814196	-2.761939	1.206858
H	-1.986126	-2.337661	-1.932473
H	-4.214986	-1.920985	2.632246
H	-4.106326	-0.317322	3.367486
H	-5.631220	-1.202914	3.385256
H	-3.784823	2.062173	2.507381
H	-2.188292	1.810186	1.779881
H	-3.120985	3.251676	1.393440

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	1.447142
S1	O2	1.448250
S1	C9	1.787515
S1	C15	1.782551
O4	C20	1.207667
N5	C19	1.461875
N5	C20	1.339969
N5	C18	1.463370
N6	C20	1.434215
N6	C22	1.353427
N6	N7	1.336186
N7	C15	1.303114
N8	C22	1.301781
N8	C15	1.349371
C9	C11	1.408184
C9	C10	1.406413
C10	C13	1.391112
C10	C16	1.505462
C11	C14	1.388917
C11	C17	1.506318
C12	C14	1.386295
C12	C13	1.384667
C12	C21	1.498609
C13	H25	1.083607
C14	H26	1.083888
C16	H33	1.087470
C16	H32	1.088833
C16	H31	1.087499
C17	H35	1.088681
C17	H36	1.088773
C17	H34	1.087262
C18	C23	1.519937
C18	H28	1.091028
C18	H27	1.089758
C19	H29	1.085365
C19	H30	1.093067
C19	C24	1.517125
C21	H37	1.091682
C21	H39	1.089098
C21	H38	1.089665
C22	H40	1.077650
C23	H42	1.089733
C23	H41	1.088150
C23	H43	1.090170
C24	H46	1.089740
C24	H45	1.087630
C24	H44	1.090785

Total SCF energy

	Value	Units
Total Energy	-1465.91903716	Eh
Nuclear Repulsion	2366.00144603	Eh
Electronic Energy	-3831.92048319	Eh
One Electron Energy	-6705.75605442	Eh
Two Electron Energy	2873.83557123	Eh
Potential Energy	-2926.43989129	Eh
Kinetic Energy	1460.52085413	Eh
Virial Ratio	2.00369607
Dispersion correction	-0.024042779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.05479	4.32548	-0.72931
y	-2.32118	1.65619	-0.66499
z	20.03019	-18.61551	1.41468
μ [Debye]			4.38446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.91903716	Eh
Final Single Point Energy	-1465.94307994
Nuclear Repulsion	2366.00144603	Eh
Dispersion correction	-0.024042779	Eh

Report data

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