benthiavalicarb_CONF386_water

Title:	benthiavalicarb_CONF386_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399269
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_CONF386_water
S	2.476858	-2.228871	-2.104206
F	6.978802	-1.314581	0.215420
O	-0.472191	0.376790	-1.248340
O	-3.626349	3.445780	-0.283286
O	-4.657151	1.579997	0.464320
N	-2.405903	1.664348	0.137227
N	-1.160316	-1.642213	-0.537470
N	1.550422	-1.864510	0.272054
C	-1.495231	0.221212	1.945301
C	-2.105016	0.313180	0.528205
C	-1.172254	-0.303246	-0.507130
C	-0.233088	-2.378888	-1.361981
C	-2.496842	0.695301	2.990377
C	-0.183230	0.985864	2.070446
C	1.186676	-2.124847	-0.928396
C	-0.548049	-3.868094	-1.294536
C	-3.646292	2.179870	0.138657
C	3.608709	-1.881357	-0.845115
C	2.913501	-1.707464	0.360757
C	-4.854422	4.204615	-0.273745
C	4.990065	-1.757509	-0.926938
C	3.619775	-1.391638	1.519770
C	-4.689504	5.286201	-1.318718
C	-5.101702	4.768144	1.110930
C	5.644329	-1.447390	0.243801
C	4.991957	-1.260216	1.458823
H	-3.036624	-0.256556	0.528526
H	-1.297439	-0.838634	2.133323
H	-0.341942	-2.049785	-2.398753
H	-2.092783	0.544661	3.992352
H	-3.438056	0.147578	2.928398
H	-2.715185	1.759672	2.887414
H	-0.318469	2.052265	1.879959
H	0.587260	0.618868	1.392005
H	0.208721	0.888048	3.083475
H	-1.638793	2.253042	-0.151910
H	-1.710760	-2.157065	0.134823
H	0.133457	-4.430858	-1.930152
H	-1.562641	-4.055158	-1.645081
H	-0.453576	-4.243748	-0.275570
H	-5.679647	3.550770	-0.562505
H	5.532318	-1.890913	-1.853438
H	3.094353	-1.249132	2.454421
H	-4.501091	4.862603	-2.305614
H	-5.605034	5.874072	-1.380549
H	-3.872389	5.965177	-1.069259
H	-5.203221	3.982830	1.860283
H	-6.026496	5.345614	1.112379
H	-4.291280	5.432812	1.414447
H	5.563120	-1.013868	2.343726

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	C15	1.748691
S1	C18	1.728341
F2	C25	1.341366
O3	C11	1.225532
O4	C17	1.334527
O4	C20	1.443636
O5	C17	1.219729
N6	C17	1.343253
N6	C10	1.438420
N6	H36	1.009266
N7	C11	1.339364
N7	C12	1.443004
N7	H37	1.009970
N8	C15	1.281080
N8	C19	1.374960
C9	C13	1.523210
C9	H28	1.094417
C9	C10	1.545463
C9	C14	1.523713
C10	C11	1.523793
C10	H27	1.092013
C12	C15	1.506075
C12	H29	1.093185
C12	C16	1.523642
C13	H30	1.090830
C13	H32	1.091403
C13	H31	1.090745
C14	H35	1.090606
C14	H33	1.091690
C14	H34	1.090240
C16	H38	1.088651
C16	H40	1.090107
C16	H39	1.089620
C18	C19	1.402740
C18	C21	1.389308
C19	C22	1.393514
C20	C24	1.515268
C20	C23	1.512942
C20	H41	1.091738
C21	H42	1.081775
C21	C25	1.376541
C22	H43	1.081642
C22	C26	1.379808
C23	H44	1.090366
C23	H45	1.089775
C23	H46	1.091291
C24	H49	1.091187
C24	H48	1.090283
C24	H47	1.090208
C25	C26	1.391726
C26	H50	1.081651

Solvation input


CPCM Dielectric	-0.04910512Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1588.57303006	Eh
Nuclear Repulsion	2527.34630091	Eh
Electronic Energy	-4115.91933097	Eh
One Electron Energy	-7199.48180235	Eh
Two Electron Energy	3083.56247137	Eh
Potential Energy	-3171.38225344	Eh
Kinetic Energy	1582.80922338	Eh
Virial Ratio	2.00364150
Dispersion correction	-0.025579286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.51272	43.30786	-0.20485
y	21.60143	-22.84122	-1.23979
z	14.00236	-13.60387	0.39849
μ [Debye]			3.35078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57303006	Eh
Final Single Point Energy	-1588.59860935
CPCM Dielectric	-0.04910512	Eh
Nuclear Repulsion	2527.34630091	Eh
Dispersion correction	-0.025579286	Eh

Report data

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