benthiavalicarb_CONF122_gas

Title:	benthiavalicarb_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399516
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_CONF122_gas
S	2.666764	-2.278568	1.280538
F	7.092106	-1.901850	-1.319533
O	-2.711795	-1.401650	1.001154
O	-3.591401	3.120855	0.966915
O	-1.743507	2.583511	-0.217547
N	-3.554995	1.211045	-0.141671
N	-0.803185	-0.595655	0.100185
N	1.824806	-0.694014	-0.569687
C	-3.970191	-0.733874	-1.576224
C	-2.927025	0.115593	-0.845271
C	-2.142634	-0.716241	0.173297
C	0.067835	-1.200877	1.075563
C	-3.301280	-1.902965	-2.290746
C	-4.766497	0.111427	-2.564447
C	1.443319	-1.309704	0.485116
C	0.104949	-0.408935	2.386555
C	-2.857245	2.330795	0.178026
C	3.792624	-1.793664	0.061944
C	3.147636	-0.941220	-0.847209
C	-3.002354	4.343497	1.434400
C	5.130906	-2.139785	-0.074261
C	3.862963	-0.422883	-1.924007
C	-2.106927	4.070961	2.629201
C	-4.155691	5.265432	1.776433
C	5.800231	-1.601495	-1.150884
C	5.193419	-0.754737	-2.074322
H	-2.253333	0.548053	-1.589998
H	-4.654106	-1.145274	-0.826012
H	-0.307323	-2.206223	1.286981
H	-2.568571	-1.552631	-3.021271
H	-4.041906	-2.493646	-2.830333
H	-2.794108	-2.575739	-1.599908
H	-5.277169	0.944682	-2.083343
H	-5.522289	-0.496213	-3.063139
H	-4.116851	0.526877	-3.338178
H	-4.376833	0.997699	0.401213
H	-0.393032	0.075277	-0.531170
H	0.758877	-0.882017	3.119529
H	-0.895665	-0.358805	2.811219
H	0.464829	0.604314	2.208282
H	-2.409526	4.783422	0.628789
H	5.636328	-2.795453	0.621253
H	3.370619	0.233997	-2.627533
H	-1.686268	5.005451	3.001560
H	-2.670150	3.610279	3.442275
H	-1.276258	3.418029	2.365449
H	-3.771739	6.227034	2.116609
H	-4.772679	4.850903	2.574978
H	-4.792229	5.446761	0.910641
H	5.773837	-0.366485	-2.899819

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	1.751631
S1	C18	1.728486
F2	C25	1.337010
O3	C11	1.216173
O4	C20	1.435400
O4	C17	1.336236
O5	C17	1.208617
N6	C17	1.357535
N6	H36	1.007798
N6	C10	1.445481
N7	H37	1.008456
N7	C12	1.440948
N7	C11	1.346852
N8	C15	1.279537
N8	C19	1.374048
C9	C10	1.531039
C9	H28	1.095357
C9	C13	1.524716
C9	C14	1.524868
C10	H27	1.093390
C10	C11	1.531241
C12	C15	1.500809
C12	H29	1.093692
C12	C16	1.532074
C13	H32	1.089544
C13	H31	1.090222
C13	H30	1.092366
C14	H35	1.092382
C14	H34	1.090478
C14	H33	1.089294
C16	H39	1.088155
C16	H40	1.089940
C16	H38	1.090266
C18	C19	1.403292
C18	C21	1.389011
C19	C22	1.392789
C20	C23	1.517766
C20	C24	1.515631
C20	H41	1.092698
C21	C25	1.377269
C21	H42	1.081245
C22	H43	1.081130
C22	C26	1.379433
C23	H44	1.090356
C23	H46	1.088989
C23	H45	1.091117
C24	H47	1.089870
C24	H48	1.090955
C24	H49	1.089797
C25	C26	1.392105
C26	H50	1.081235

Total SCF energy

	Value	Units
Total Energy	-1588.55097919	Eh
Nuclear Repulsion	2510.49610919	Eh
Electronic Energy	-4099.04708838	Eh
One Electron Energy	-7164.57300678	Eh
Two Electron Energy	3065.52591841	Eh
Potential Energy	-3171.41273449	Eh
Kinetic Energy	1582.86175530	Eh
Virial Ratio	2.00359426
Dispersion correction	-0.024354292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.99967	46.85232	-0.14734
y	22.40246	-21.95670	0.44576
z	2.29193	-2.18423	0.10770
μ [Debye]			1.22433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55097919	Eh
Final Single Point Energy	-1588.57533348
Nuclear Repulsion	2510.49610919	Eh
Dispersion correction	-0.024354292	Eh

Report data

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