benthiavalicarb_CONF162_water

Title:	benthiavalicarb_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399283
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_CONF162_water
S	1.506629	-1.733297	-1.337624
F	5.467074	1.490360	-0.676291
O	-2.367696	-1.760744	-1.791075
O	-0.755707	2.303424	0.650584
O	-0.835238	0.988664	-1.185579
N	-2.487068	0.948543	0.354334
N	-1.728315	-1.783580	0.380166
N	1.123899	-1.249499	1.161524
C	-4.508357	-0.431137	0.456752
C	-3.258848	-0.049477	-0.353937
C	-2.395871	-1.272669	-0.669176
C	-0.624426	-2.715559	0.249528
C	-5.258896	-1.579328	-0.207678
C	-5.434595	0.769731	0.621150
C	0.645715	-1.907825	0.168260
C	-0.590484	-3.691864	1.412512
C	-1.315699	1.391263	-0.139992
C	2.603346	-0.654186	-0.552990
C	2.229760	-0.523463	0.794176
C	0.526086	2.856597	0.267759
C	3.698603	0.018193	-1.083728
C	2.972534	0.303536	1.635517
C	1.128882	3.427919	1.531967
C	0.353879	3.910719	-0.807571
C	4.398844	0.823434	-0.214637
C	4.059869	0.981742	1.126569
H	-3.589083	0.343377	-1.321249
H	-4.182213	-0.758178	1.450340
H	-0.764540	-3.274890	-0.674843
H	-6.179588	-1.784918	0.338574
H	-4.686521	-2.506918	-0.224741
H	-5.533726	-1.331779	-1.234917
H	-4.974872	1.595741	1.164925
H	-6.326605	0.481362	1.178026
H	-5.757336	1.147691	-0.351098
H	-2.831507	1.318549	1.227781
H	-1.752475	-1.263238	1.246824
H	-0.509307	-3.174071	2.367615
H	0.260391	-4.364987	1.316475
H	-1.498728	-4.292790	1.421501
H	1.163332	2.048183	-0.100208
H	3.994865	-0.077753	-2.120061
H	2.692880	0.413526	2.674471
H	1.228350	2.670470	2.309732
H	2.125037	3.813029	1.315197
H	0.529913	4.252029	1.923189
H	-0.071842	3.504108	-1.723766
H	1.327304	4.332978	-1.058674
H	-0.283274	4.725480	-0.460111
H	4.651107	1.631820	1.757556

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	1.727113
S1	C15	1.743364
F2	C25	1.341279
O3	C11	1.223793
O4	C17	1.330654
O4	C20	1.447601
O5	C17	1.219090
N6	C17	1.346278
N6	C10	1.446837
N6	H36	1.009184
N7	C12	1.450594
N7	H37	1.011156
N7	C11	1.344537
N8	C19	1.372954
N8	C15	1.283988
C9	H28	1.095693
C9	C14	1.525460
C9	C10	1.537580
C9	C13	1.524178
C10	H27	1.095026
C10	C11	1.529805
C12	C16	1.518834
C12	H29	1.089470
C12	C15	1.507414
C13	H32	1.091802
C13	H31	1.090104
C13	H30	1.090107
C14	H33	1.090564
C14	H34	1.090390
C14	H35	1.091917
C16	H38	1.089459
C16	H40	1.089082
C16	H39	1.089177
C18	C19	1.404105
C18	C21	1.390455
C19	C22	1.394093
C20	C23	1.512612
C20	C24	1.515639
C20	H41	1.093168
C21	C25	1.376252
C21	H42	1.082110
C22	H43	1.081540
C22	C26	1.378872
C23	H44	1.090202
C23	H46	1.091318
C23	H45	1.089782
C24	H48	1.090372
C24	H49	1.091113
C24	H47	1.089029
C25	C26	1.392408
C26	H50	1.081808

Solvation input


CPCM Dielectric	-0.05440620Eh
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	-1588.57078599	Eh
Nuclear Repulsion	2723.69264339	Eh
Electronic Energy	-4312.26342938	Eh
One Electron Energy	-7592.29770211	Eh
Two Electron Energy	3280.03427273	Eh
Potential Energy	-3171.36982417	Eh
Kinetic Energy	1582.79903818	Eh
Virial Ratio	2.00364654
Dispersion correction	-0.030129563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.52577	33.84876	-0.67701
y	7.68795	-6.99898	0.68897
z	12.46636	-9.42637	3.03998
μ [Debye]			8.10771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57078599	Eh
Final Single Point Energy	-1588.60091555
CPCM Dielectric	-0.0544062	Eh
Nuclear Repulsion	2723.69264339	Eh
Dispersion correction	-0.030129563	Eh

Report data

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