bensulide_CONF301_octanol

Title:	bensulide_CONF301_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379685
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_CONF301_octanol
S	-2.901605	-0.787048	-0.817541
S	0.122694	-0.160066	1.769713
S	3.184773	-1.521640	1.062510
P	1.716635	-0.421509	0.461837
O	2.056383	1.098572	0.104890
O	0.979869	-0.920227	-0.868568
O	-4.227408	-1.064900	-0.287686
O	-2.646139	-0.885894	-2.246340
N	-1.868816	-1.843289	-0.110270
C	-1.865672	-2.060070	1.328706
C	-0.495739	-1.871257	1.955542
C	3.155403	1.859510	0.665403
C	1.723815	-1.383458	-2.033852
C	-2.443754	0.839854	-0.285291
C	2.769990	2.395103	2.027010
C	3.465527	2.950704	-0.334338
C	1.239348	-0.584146	-3.222138
C	1.495009	-2.870250	-2.173081
C	-3.040943	1.384696	0.842933
C	-1.431104	1.508842	-0.960054
C	-2.600094	2.614003	1.310438
C	-1.000443	2.735259	-0.482409
C	-1.578402	3.284850	0.654388
H	-2.189226	-3.081031	1.545339
H	-2.585050	-1.401681	1.817460
H	-0.564634	-2.074426	3.023736
H	0.232983	-2.575132	1.549851
H	4.018149	1.194224	0.759422
H	2.789015	-1.193318	-1.874449
H	-0.963618	-1.872900	-0.568129
H	2.591209	1.592476	2.744114
H	1.874175	3.016230	1.969912
H	3.580260	3.008354	2.422898
H	3.713300	2.535242	-1.311719
H	2.626366	3.638808	-0.451237
H	4.325160	3.526901	0.008483
H	1.424101	0.481976	-3.086270
H	0.172580	-0.736452	-3.395768
H	1.773446	-0.901675	-4.118357
H	2.041717	-3.249594	-3.037072
H	1.849152	-3.408247	-1.293283
H	0.437074	-3.097359	-2.319607
H	-3.841149	0.869558	1.357042
H	-0.980294	1.091739	-1.849914
H	-3.059442	3.046851	2.189254
H	-0.213792	3.264842	-1.003208
H	-1.236298	4.242650	1.024721

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	N9	1.637843
S1	O8	1.454820
S1	O7	1.454545
S1	C14	1.771928
S2	C11	1.828980
S2	P4	2.078350
S3	P4	1.930421
P4	O6	1.600475
P4	O5	1.597963
O5	C12	1.449499
O6	C13	1.458055
N9	C10	1.455217
N9	H30	1.014837
C10	C11	1.518318
C10	H25	1.090808
C10	H24	1.092693
C11	H27	1.091357
C11	H26	1.089524
C12	C15	1.513069
C12	H28	1.093515
C12	C16	1.512073
C13	H29	1.093715
C13	C18	1.510724
C13	C17	1.511831
C14	C20	1.388636
C14	C19	1.387940
C15	H33	1.090569
C15	H32	1.091578
C15	H31	1.091060
C16	H36	1.090183
C16	H34	1.090538
C16	H35	1.091487
C17	H37	1.090509
C17	H39	1.090547
C17	H38	1.091485
C18	H40	1.090537
C18	H42	1.091913
C18	H41	1.090368
C19	C21	1.387121
C19	H43	1.081668
C20	C22	1.384815
C20	H44	1.081229
C21	C23	1.387188
C21	H45	1.081978
C22	C23	1.388666
C22	H46	1.081901
C23	H47	1.082387

Solvation input


CPCM Dielectric	-0.03511803Eh
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	-2439.78414476	Eh
Nuclear Repulsion	3040.13749898	Eh
Electronic Energy	-5479.92164374	Eh
One Electron Energy	-9407.40561248	Eh
Two Electron Energy	3927.48396874	Eh
Potential Energy	-4872.49992960	Eh
Kinetic Energy	2432.71578483	Eh
Virial Ratio	2.00290554
Dispersion correction	-0.033703941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.68373	-13.62229	2.06143
y	8.30955	-6.82390	1.48565
z	-4.83779	5.98487	1.14708
μ [Debye]			7.08630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.78414476	Eh
Final Single Point Energy	-2439.8178487
CPCM Dielectric	-0.03511803	Eh
Nuclear Repulsion	3040.13749898	Eh
Dispersion correction	-0.033703941	Eh

Report data

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