benthiavalicarb_CONF95_water

Title:	benthiavalicarb_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399231
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_CONF95_water
S	0.953036	-0.045786	-0.855290
F	5.527772	1.139933	1.179497
O	-1.242672	-1.827403	1.069233
O	-1.135770	2.717200	0.064643
O	-2.202026	1.574934	-1.564708
N	-2.336422	0.948279	0.616542
N	-1.602762	-1.596095	-1.142580
N	1.827560	-2.460967	-0.599747
C	-3.884910	-0.711829	1.566240
C	-2.995879	-0.321984	0.385806
C	-1.886460	-1.347452	0.144001
C	-0.451342	-2.372792	-1.565067
C	-4.585758	-2.034038	1.274414
C	-4.908958	0.375485	1.865836
C	0.804043	-1.790339	-0.977326
C	-0.589239	-3.865899	-1.311160
C	-1.908280	1.733649	-0.392900
C	2.538819	-0.262063	-0.206976
C	2.833109	-1.632817	-0.152513
C	-0.622136	3.689263	-0.873201
C	3.434801	0.704242	0.234761
C	4.065545	-2.048966	0.346099
C	0.658725	4.225054	-0.272644
C	-1.653785	4.773527	-1.109553
C	4.635325	0.244725	0.728326
C	4.970514	-1.104440	0.788210
H	-3.625804	-0.226938	-0.501567
H	-3.249024	-0.840204	2.448256
H	-0.387931	-2.221122	-2.645777
H	-3.887602	-2.851458	1.089427
H	-5.237329	-1.947098	0.402337
H	-5.206084	-2.328556	2.121315
H	-4.444532	1.312805	2.170280
H	-5.564423	0.060897	2.678897
H	-5.536278	0.578572	0.995067
H	-1.947420	1.100368	1.537040
H	-2.162520	-1.158615	-1.857749
H	0.234152	-4.406503	-1.773478
H	-1.513629	-4.223105	-1.762493
H	-0.604926	-4.107876	-0.251105
H	-0.391129	3.186715	-1.814597
H	3.208319	1.762307	0.203010
H	4.306682	-3.102378	0.390410
H	0.479666	4.724513	0.680635
H	1.392075	3.431652	-0.118326
H	1.099589	4.952838	-0.953495
H	-1.891645	5.299437	-0.183724
H	-2.577480	4.373693	-1.527524
H	-1.262241	5.503687	-1.818084
H	5.931871	-1.403844	1.183500

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	1.726787
S1	C15	1.755152
F2	C25	1.342168
O3	C11	1.225100
O4	C20	1.445087
O4	C17	1.331724
O5	C17	1.218446
N6	H36	1.010826
N6	C17	1.348735
N6	C10	1.449721
N7	C11	1.340746
N7	H37	1.008060
N7	C12	1.451731
N8	C15	1.280584
N8	C19	1.377309
C9	H28	1.094890
C9	C13	1.524660
C9	C10	1.528326
C9	C14	1.523379
C10	H27	1.092369
C10	C11	1.529988
C12	H29	1.093142
C12	C16	1.520807
C12	C15	1.503557
C13	H30	1.090788
C13	H32	1.090315
C13	H31	1.092072
C14	H33	1.089471
C14	H35	1.092252
C14	H34	1.090719
C16	H40	1.087435
C16	H38	1.088101
C16	H39	1.088942
C18	C21	1.389842
C18	C19	1.403046
C19	C22	1.393087
C20	C23	1.512728
C20	H41	1.091854
C20	C24	1.515187
C21	C25	1.376960
C21	H42	1.082499
C22	H43	1.081567
C22	C26	1.380783
C23	H45	1.091377
C23	H46	1.089765
C23	H44	1.090991
C24	H47	1.091017
C24	H49	1.090164
C24	H48	1.089853
C25	C26	1.391468
C26	H50	1.081714

Solvation input


CPCM Dielectric	-0.04785520Eh
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	-1588.57020768	Eh
Nuclear Repulsion	2673.53784635	Eh
Electronic Energy	-4262.10805403	Eh
One Electron Energy	-7491.84617724	Eh
Two Electron Energy	3229.73812320	Eh
Potential Energy	-3171.38298613	Eh
Kinetic Energy	1582.81277845	Eh
Virial Ratio	2.00363747
Dispersion correction	-0.027343522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.32321	35.22080	-1.10240
y	5.82353	-5.02106	0.80247
z	0.77627	-1.67494	-0.89868
μ [Debye]			4.15090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57020768	Eh
Final Single Point Energy	-1588.5975512
CPCM Dielectric	-0.0478552	Eh
Nuclear Repulsion	2673.53784635	Eh
Dispersion correction	-0.027343522	Eh

Report data

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