benthiavalicarb_CONF189_gas

Title:	benthiavalicarb_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399501
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF189_gas
S	2.328443	-3.034553	-1.542296
F	7.295353	-2.042733	-0.633432
O	-1.501795	0.013474	-1.526020
O	-4.855402	2.769754	-0.238377
O	-4.088069	2.267834	1.828010
N	-2.954260	1.666900	-0.043611
N	-0.793638	-1.167966	0.262209
N	1.978877	-1.299165	0.330185
C	-0.798875	1.917296	1.146296
C	-1.906503	0.960303	0.642594
C	-1.379863	-0.098025	-0.323246
C	-0.160947	-2.216219	-0.490633
C	-0.009974	2.542662	0.003497
C	0.129033	1.268572	2.168403
C	1.338018	-2.066954	-0.466846
C	-0.572969	-3.589397	0.040491
C	-3.978254	2.240612	0.623952
C	3.734421	-2.325271	-0.830402
C	3.337270	-1.410693	0.156172
C	-6.003685	3.440570	0.296773
C	5.072251	-2.559858	-1.121409
C	4.306116	-0.708539	0.868945
C	-7.040319	3.444187	-0.809300
C	-5.643540	4.844080	0.749565
C	5.996149	-1.846806	-0.390198
C	5.639350	-0.928646	0.593803
H	-2.338414	0.464309	1.518590
H	-1.346838	2.708473	1.665367
H	-0.503705	-2.115293	-1.522351
H	0.646691	3.326354	0.382971
H	-0.663537	2.996678	-0.741260
H	0.620175	1.809468	-0.503328
H	0.754629	2.028993	2.637299
H	0.800813	0.537007	1.717143
H	-0.432167	0.784003	2.971659
H	-2.966267	1.620582	-1.050723
H	-0.635847	-1.150409	1.256446
H	-0.246538	-3.726003	1.072490
H	-0.135395	-4.392015	-0.552075
H	-1.656236	-3.692018	0.002047
H	-6.382381	2.872732	1.150727
H	5.388763	-3.263665	-1.878788
H	4.004314	-0.000534	1.628352
H	-7.287279	2.431709	-1.127995
H	-7.957030	3.917174	-0.457597
H	-6.689415	4.000365	-1.679606
H	-4.907972	4.828624	1.551914
H	-6.531898	5.352786	1.125536
H	-5.247229	5.432835	-0.079230
H	6.413379	-0.398535	1.131438

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	C18	1.728192
S1	C15	1.753221
F2	C25	1.336219
O3	C11	1.214069
O4	C20	1.433504
O4	C17	1.339026
O5	C17	1.209362
N6	C17	1.350315
N6	H36	1.008248
N6	C10	1.438037
N7	C11	1.353215
N7	H37	1.006833
N7	C12	1.437325
N8	C15	1.278851
N8	C19	1.374027
C9	C10	1.548028
C9	H28	1.093462
C9	C14	1.525306
C9	C13	1.522970
C10	H27	1.095411
C10	C11	1.526517
C12	C16	1.528880
C12	C15	1.506566
C12	H29	1.091838
C13	H30	1.090588
C13	H32	1.091574
C13	H31	1.089926
C14	H33	1.090630
C14	H35	1.093148
C14	H34	1.090922
C16	H39	1.089404
C16	H38	1.090981
C16	H40	1.088796
C18	C21	1.389066
C18	C19	1.402680
C19	C22	1.392741
C20	C24	1.518079
C20	H41	1.093201
C20	C23	1.515922
C21	H42	1.081271
C21	C25	1.377207
C22	C26	1.379008
C22	H43	1.081228
C23	H44	1.089802
C23	H45	1.089849
C23	H46	1.090825
C24	H47	1.088606
C24	H48	1.090558
C24	H49	1.091144
C25	C26	1.392329
C26	H50	1.081291

Total SCF energy

	Value	Units
Total Energy	-1588.54958641	Eh
Nuclear Repulsion	2496.94300816	Eh
Electronic Energy	-4085.49259457	Eh
One Electron Energy	-7137.34366317	Eh
Two Electron Energy	3051.85106860	Eh
Potential Energy	-3171.42079670	Eh
Kinetic Energy	1582.87121029	Eh
Virial Ratio	2.00358739
Dispersion correction	-0.024995114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.46459	42.69322	0.22863
y	27.07626	-27.82950	-0.75323
z	10.68423	-10.49863	0.18561
μ [Debye]			2.05569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54958641	Eh
Final Single Point Energy	-1588.57458152
Nuclear Repulsion	2496.94300816	Eh
Dispersion correction	-0.024995114	Eh

Report data

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