benthiavalicarb_CONF219_gas

Title:	benthiavalicarb_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399493
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_CONF219_gas
S	2.251095	-3.152826	-1.043144
F	7.237718	-1.952030	-1.477754
O	-1.807080	-0.572976	-1.117789
O	-5.089796	2.438536	-0.140000
O	-3.730002	2.905940	1.603732
N	-3.090257	1.505506	-0.062304
N	-0.561916	-0.878838	0.741572
N	2.214895	-1.056084	0.454330
C	-0.757657	2.301208	0.186556
C	-1.800734	1.200314	0.496404
C	-1.394632	-0.164676	-0.050890
C	0.005248	-2.138986	0.339881
C	-0.414172	2.384346	-1.294690
C	0.498132	2.181341	1.042797
C	1.462146	-1.981187	-0.009062
C	-0.163127	-3.189579	1.437775
C	-3.953554	2.335832	0.560682
C	3.737546	-2.300988	-0.816158
C	3.510322	-1.196059	0.018340
C	-6.146830	3.234126	0.413192
C	4.993538	-2.582853	-1.339574
C	4.570081	-0.350139	0.337806
C	-6.907577	2.449093	1.467086
C	-7.029239	3.636735	-0.751926
C	6.012008	-1.721447	-0.997109
C	5.823685	-0.615162	-0.172218
H	-1.902453	1.139023	1.585335
H	-1.255362	3.230206	0.478026
H	-0.539873	-2.460538	-0.549106
H	-1.307100	2.456341	-1.915800
H	0.159688	1.519217	-1.631487
H	0.190434	3.270707	-1.489732
H	1.125832	3.062828	0.907409
H	1.106879	1.313372	0.784624
H	0.252952	2.128122	2.106628
H	-3.354153	1.040309	-0.916683
H	-0.186230	-0.445073	1.569131
H	0.347442	-2.884942	2.352299
H	0.252565	-4.148829	1.130920
H	-1.219868	-3.330887	1.659720
H	-5.717712	4.128927	0.871546
H	5.177922	-3.430589	-1.985158
H	4.399546	0.503277	0.979626
H	-7.327380	1.533969	1.046012
H	-6.268575	2.186853	2.308817
H	-7.732996	3.048155	1.853723
H	-6.469201	4.196212	-1.500948
H	-7.841373	4.272084	-0.398515
H	-7.472622	2.765230	-1.235677
H	6.664437	0.024384	0.058553

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	1.750572
S1	C18	1.728203
F2	C25	1.336620
O3	C11	1.214535
O4	C17	1.338861
O4	C20	1.433982
O5	C17	1.209525
N6	C17	1.350124
N6	C10	1.438112
N6	H36	1.007975
N7	C11	1.353307
N7	H37	1.007048
N7	C12	1.439098
N8	C15	1.279523
N8	C19	1.373976
C9	C13	1.522821
C9	C10	1.547896
C9	H28	1.093482
C9	C14	1.524639
C10	H27	1.095388
C10	C11	1.525663
C12	C15	1.506391
C12	C16	1.528878
C12	H29	1.091261
C13	H32	1.090516
C13	H31	1.091419
C13	H30	1.090083
C14	H34	1.091145
C14	H33	1.090576
C14	H35	1.093015
C16	H39	1.089551
C16	H38	1.090797
C16	H40	1.089004
C18	C21	1.389578
C18	C19	1.403170
C19	C22	1.393100
C20	H41	1.093115
C20	C23	1.518455
C20	C24	1.515995
C21	H42	1.081403
C21	C25	1.377165
C22	C26	1.379088
C22	H43	1.081357
C23	H46	1.090725
C23	H45	1.088855
C23	H44	1.091325
C24	H47	1.089812
C24	H48	1.090013
C24	H49	1.090928
C25	C26	1.392759
C26	H50	1.081267

Total SCF energy

	Value	Units
Total Energy	-1588.55005361	Eh
Nuclear Repulsion	2492.51755788	Eh
Electronic Energy	-4081.06761149	Eh
One Electron Energy	-7128.46615211	Eh
Two Electron Energy	3047.39854062	Eh
Potential Energy	-3171.40889421	Eh
Kinetic Energy	1582.85884060	Eh
Virial Ratio	2.00359553
Dispersion correction	-0.024819347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.72274	44.02008	0.29734
y	25.57318	-26.18901	-0.61584
z	10.20172	-9.81873	0.38298
μ [Debye]			1.99225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55005361	Eh
Final Single Point Energy	-1588.57487295
Nuclear Repulsion	2492.51755788	Eh
Dispersion correction	-0.024819347	Eh

Report data

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