Bensultap_CONF314_gas

Title:	Bensultap_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343308
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21NO4S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Bensultap_CONF314_gas
S	1.011290	-1.360612	1.818692
S	1.620094	2.489549	-1.353925
S	0.433435	-3.022123	0.691321
S	-0.438739	2.308126	-1.771691
O	0.332105	-4.079833	1.673537
O	1.278364	-3.140635	-0.483866
O	-0.699452	1.019765	-2.393081
O	-0.762152	3.556937	-2.425534
N	3.484198	0.313403	0.677242
C	2.408743	-0.036440	-0.216617
C	1.076473	-0.107533	0.511827
C	2.266096	0.791673	-1.504260
C	4.778182	-0.160272	0.255906
C	3.536363	1.668948	1.165061
C	-1.198780	-2.610197	0.117115
C	-1.219764	2.325444	-0.174295
C	-1.391135	-2.267831	-1.212165
C	-1.974347	1.242085	0.242696
C	-2.256723	-2.666379	1.014889
C	-1.076142	3.458906	0.614682
C	-2.673262	-1.961511	-1.648274
C	-2.570771	1.285036	1.495056
C	-3.530463	-2.365041	0.565891
C	-1.672615	3.486561	1.862551
C	-3.738298	-2.011757	-0.763018
C	-2.415897	2.398757	2.304136
H	2.627119	-1.046682	-0.573657
H	0.835250	0.833059	1.009691
H	0.263778	-0.289506	-0.192401
H	3.240918	0.922590	-1.979796
H	1.641418	0.265613	-2.227459
H	5.491709	-0.051360	1.073929
H	5.197260	0.374382	-0.611333
H	4.728308	-1.220397	0.006820
H	4.214734	1.714625	2.019097
H	2.560389	2.006431	1.512283
H	3.894467	2.403889	0.427727
H	-0.558829	-2.241343	-1.901220
H	-2.095603	0.372442	-0.388135
H	-2.088462	-2.949299	2.045250
H	-0.501340	4.306631	0.265924
H	-2.831687	-1.680537	-2.680109
H	-3.153542	0.439010	1.831633
H	-4.366780	-2.416094	1.249924
H	-1.562086	4.360231	2.490051
H	-4.736432	-1.776247	-1.107451
H	-2.876990	2.423939	3.282395

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	C11	1.811726
S1	S3	2.089378
S2	C12	1.822828
S2	S4	2.108610
S3	O5	1.446985
S3	O6	1.452245
S3	C15	1.778629
S4	O8	1.446249
S4	O7	1.453950
S4	C16	1.778194
N9	C14	1.441593
N9	C13	1.440933
N9	C10	1.441519
C10	H27	1.093506
C10	C11	1.520075
C10	C12	1.537577
C11	H29	1.090653
C11	H28	1.091224
C12	H31	1.090861
C12	H30	1.092498
C13	H32	1.090937
C13	H34	1.090136
C13	H33	1.101628
C14	H37	1.100926
C14	H35	1.091628
C14	H36	1.089488
C15	C19	1.388668
C15	C17	1.386074
C16	C20	1.388470
C16	C18	1.384537
C17	C21	1.388479
C17	H38	1.080848
C18	H39	1.081171
C18	C22	1.387794
C19	H40	1.081665
C19	C23	1.383769
C20	H41	1.081974
C20	C24	1.383373
C21	C25	1.385823
C21	H42	1.081077
C22	C26	1.385269
C22	H43	1.081049
C23	C25	1.390685
C23	H44	1.081635
C24	C26	1.389526
C24	H45	1.081329
C25	H46	1.081837
C26	H47	1.081772

Total SCF energy

	Value	Units
Total Energy	-2608.95579879	Eh
Nuclear Repulsion	3378.45005246	Eh
Electronic Energy	-5987.40585126	Eh
One Electron Energy	-10309.13752748	Eh
Two Electron Energy	4321.73167623	Eh
Potential Energy	-5210.51043615	Eh
Kinetic Energy	2601.55463736	Eh
Virial Ratio	2.00284490
Dispersion correction	-0.035059001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.00851	-9.77485	-0.76634
y	5.74401	-4.70551	1.03851
z	5.50039	-4.53187	0.96852
μ [Debye]			4.10153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2608.95579879	Eh
Final Single Point Energy	-2608.99085779
Nuclear Repulsion	3378.45005246	Eh
Dispersion correction	-0.035059001	Eh

Report data

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