benthiavalicarb_CONF11_gas

Title:	benthiavalicarb_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399518
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_CONF11_gas
S	0.958663	-0.346507	-0.681833
F	5.842617	1.198815	-1.158660
O	-2.125533	-2.263351	-1.697206
O	-1.515384	2.797371	-0.125764
O	-1.982351	1.146658	1.334032
N	-2.545416	0.995664	-0.868797
N	-1.496827	-1.512145	0.346217
N	2.029418	-2.208977	0.751377
C	-4.386716	-0.411566	0.119403
C	-3.220768	-0.293287	-0.877714
C	-2.227997	-1.461536	-0.794297
C	-0.427312	-2.456380	0.553769
C	-5.062150	-1.772045	-0.033301
C	-5.393990	0.710940	-0.101808
C	0.903381	-1.791168	0.312599
C	-0.494300	-3.087252	1.937761
C	-2.007924	1.606839	0.209763
C	2.672965	-0.326156	-0.484735
C	3.060106	-1.408750	0.321750
C	-0.827554	3.559625	0.884206
C	3.598056	0.576276	-0.995740
C	4.408764	-1.589524	0.621759
C	-0.919311	5.008832	0.452231
C	0.606420	3.083574	1.020924
C	4.919571	0.357164	-0.678412
C	5.339784	-0.703358	0.120296
H	-3.652414	-0.378845	-1.877242
H	-4.004598	-0.332547	1.138870
H	-0.541390	-3.236497	-0.203689
H	-5.428547	-1.924833	-1.050498
H	-5.917232	-1.844693	0.639073
H	-4.394213	-2.600088	0.203582
H	-5.809019	0.675206	-1.111999
H	-4.957677	1.697889	0.046129
H	-6.226421	0.616633	0.595986
H	-2.433905	1.458087	-1.754378
H	-1.627654	-0.778023	1.033257
H	-0.429764	-2.331513	2.721119
H	0.327179	-3.785544	2.080454
H	-1.434926	-3.623931	2.052396
H	-1.345796	3.430061	1.837164
H	3.310838	1.410615	-1.620868
H	4.710849	-2.421807	1.242344
H	-0.419160	5.173960	-0.502951
H	-1.955683	5.332404	0.357890
H	-0.438054	5.645274	1.194490
H	1.145503	3.182659	0.077411
H	0.660325	2.044922	1.342376
H	1.125949	3.687110	1.765857
H	6.392590	-0.822530	0.336368

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	1.725715
S1	C15	1.754707
F2	C25	1.338293
O3	C11	1.211879
O4	C20	1.440202
O4	C17	1.331368
O5	C17	1.215073
N6	C10	1.455189
N6	C17	1.351194
N6	H36	1.005248
N7	H37	1.013940
N7	C11	1.355708
N7	C12	1.441707
N8	C19	1.373776
N8	C15	1.278691
C9	C10	1.538723
C9	C13	1.526575
C9	H28	1.091591
C9	C14	1.524321
C10	H27	1.092106
C10	C11	1.535369
C12	C15	1.507121
C12	H29	1.093316
C12	C16	1.522472
C13	H32	1.089912
C13	H30	1.091916
C13	H31	1.090197
C14	H34	1.089184
C14	H33	1.092708
C14	H35	1.090299
C16	H39	1.087566
C16	H38	1.090393
C16	H40	1.089010
C18	C21	1.389713
C18	C19	1.404388
C19	C22	1.393400
C20	C24	1.517102
C20	C23	1.514999
C20	H41	1.092470
C21	C25	1.376630
C21	H42	1.081388
C22	H43	1.081238
C22	C26	1.379693
C23	H45	1.089801
C23	H46	1.089778
C23	H44	1.090775
C24	H48	1.088593
C24	H49	1.090455
C24	H47	1.091167
C25	C26	1.392559
C26	H50	1.081337

Total SCF energy

	Value	Units
Total Energy	-1588.54905587	Eh
Nuclear Repulsion	2664.39256734	Eh
Electronic Energy	-4252.94162320	Eh
One Electron Energy	-7472.19202611	Eh
Two Electron Energy	3219.25040290	Eh
Potential Energy	-3171.41339099	Eh
Kinetic Energy	1582.86433513	Eh
Virial Ratio	2.00359141
Dispersion correction	-0.027797780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.61660	36.02547	-0.59113
y	8.21021	-7.01432	1.19589
z	11.36248	-10.90888	0.45359
μ [Debye]			3.58144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54905587	Eh
Final Single Point Energy	-1588.57685365
Nuclear Repulsion	2664.39256734	Eh
Dispersion correction	-0.027797780	Eh

Report data

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