bensulide_CONF352_octanol

Title:	bensulide_CONF352_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379682
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H24NO4PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
bensulide_CONF352_octanol
S	-1.559899	2.746827	0.375407
S	-0.530804	-0.806416	-1.332933
S	0.613425	-2.751810	1.076735
P	1.058917	-1.291661	-0.097286
O	1.399636	0.124049	0.566680
O	2.358949	-1.506370	-1.010000
O	-2.430846	3.645355	-0.364759
O	-0.944659	3.180355	1.620110
N	-0.324774	2.346217	-0.622498
C	-0.567932	1.912114	-1.990050
C	0.111925	0.596447	-2.322526
C	2.552069	0.302567	1.441884
C	2.795242	-2.800293	-1.496401
C	-2.468737	1.262526	0.699971
C	2.039388	0.834565	2.760057
C	3.521000	1.239772	0.757804
C	4.240672	-2.633676	-1.907467
C	1.911029	-3.270255	-2.631926
C	-3.569566	0.948141	-0.084376
C	-2.006970	0.395345	1.681364
C	-4.211353	-0.264846	0.115620
C	-2.659621	-0.810083	1.872635
C	-3.755201	-1.143280	1.087325
H	-0.185072	2.662735	-2.685946
H	-1.638149	1.831329	-2.186826
H	-0.079641	0.355018	-3.367962
H	1.193906	0.669033	-2.213800
H	3.030864	-0.667559	1.605281
H	2.733591	-3.509574	-0.666361
H	0.444423	1.888715	-0.141991
H	2.875924	0.997761	3.440020
H	1.358071	0.128975	3.236175
H	1.522922	1.786838	2.629106
H	3.066751	2.215623	0.575829
H	4.394398	1.392082	1.392349
H	3.869848	0.836422	-0.193175
H	4.854143	-2.281111	-1.077454
H	4.344179	-1.934120	-2.738977
H	4.640232	-3.595988	-2.227995
H	2.293093	-4.213177	-3.024224
H	0.885388	-3.446808	-2.306388
H	1.894217	-2.547560	-3.449564
H	-3.931409	1.633235	-0.839367
H	-1.153092	0.649992	2.295137
H	-5.070011	-0.520500	-0.490935
H	-2.307050	-1.492702	2.633462
H	-4.257856	-2.089927	1.237746

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	O7	1.453873
S1	O8	1.454563
S1	C14	1.770446
S1	N9	1.637631
S2	C11	1.833145
S2	P4	2.071111
S3	P4	1.925831
P4	O6	1.602882
P4	O5	1.600367
O5	C12	1.458065
O6	C13	1.449543
N9	C10	1.455256
N9	H30	1.015805
C10	H24	1.092833
C10	H25	1.091151
C10	C11	1.517803
C11	H26	1.089918
C11	H27	1.089850
C12	H28	1.094115
C12	C15	1.511107
C12	C16	1.511670
C13	C17	1.511954
C13	H29	1.093548
C13	C18	1.513973
C14	C19	1.387755
C14	C20	1.388655
C15	H31	1.090310
C15	H33	1.091196
C15	H32	1.090293
C16	H35	1.090261
C16	H34	1.091669
C16	H36	1.090297
C17	H37	1.090674
C17	H38	1.091559
C17	H39	1.090152
C18	H41	1.090452
C18	H40	1.090400
C18	H42	1.091376
C19	H43	1.081802
C19	C21	1.386804
C20	H44	1.081975
C20	C22	1.384050
C21	H45	1.081925
C21	C23	1.387059
C22	H46	1.081264
C22	C23	1.388534
C23	H47	1.082326

Solvation input


CPCM Dielectric	-0.03504390Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2439.78613362	Eh
Nuclear Repulsion	3015.63479161	Eh
Electronic Energy	-5455.42092523	Eh
One Electron Energy	-9358.58700198	Eh
Two Electron Energy	3903.16607675	Eh
Potential Energy	-4872.50309771	Eh
Kinetic Energy	2432.71696409	Eh
Virial Ratio	2.00290587
Dispersion correction	-0.033154648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.04618	-20.97233	2.07385
y	-7.59288	5.59212	-2.00076
z	-7.74063	5.60824	-2.13239
μ [Debye]			9.11190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.78613362	Eh
Final Single Point Energy	-2439.81928827
CPCM Dielectric	-0.0350439	Eh
Nuclear Repulsion	3015.63479161	Eh
Dispersion correction	-0.033154648	Eh

Report data

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