bensulide_CONF250_water

Title:	bensulide_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379675
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_CONF250_water
S	-3.257283	0.536031	0.826064
S	0.521707	1.597871	-0.065571
S	3.259321	0.399790	1.582613
P	1.799190	0.019482	0.376287
O	2.184561	-0.462234	-1.099790
O	0.807649	-1.143311	0.834206
O	-4.556114	1.163347	0.617228
O	-3.180272	-0.692739	1.608086
N	-2.317753	1.695582	1.486213
C	-1.087280	1.442220	2.210716
C	0.096306	2.176341	1.610375
C	3.158100	0.248175	-1.912830
C	1.229262	-2.305993	1.598022
C	-2.532318	0.205265	-0.754387
C	2.496119	0.562881	-3.235372
C	4.386254	-0.622710	-2.049012
C	2.147155	-3.187878	0.778536
C	-0.041682	-3.014505	2.007249
C	-1.851067	-0.980476	-0.968263
C	-2.609671	1.187165	-1.734739
C	-1.205556	-1.174495	-2.181749
C	-1.972563	0.976341	-2.944335
C	-1.262191	-0.198665	-3.164579
H	-0.892591	0.372191	2.254077
H	-1.207008	1.772319	3.244700
H	-0.119358	3.240493	1.510267
H	0.972270	2.084017	2.254719
H	3.430963	1.181718	-1.411082
H	1.756404	-1.947237	2.485827
H	-2.810266	2.556022	1.689466
H	3.194695	1.101649	-3.875435
H	1.615411	1.192296	-3.101567
H	2.197250	-0.348477	-3.755631
H	4.143784	-1.575209	-2.522794
H	5.127529	-0.118194	-2.668834
H	4.841145	-0.820447	-1.078175
H	1.666585	-3.506539	-0.147557
H	2.395335	-4.080419	1.353302
H	3.086470	-2.690990	0.533383
H	-0.574469	-3.406830	1.139347
H	0.204657	-3.853749	2.657283
H	-0.711905	-2.352242	2.555767
H	-1.810977	-1.746701	-0.207455
H	-3.146404	2.111012	-1.562599
H	-0.660427	-2.092458	-2.355166
H	-2.024623	1.732683	-3.715879
H	-0.755035	-0.351937	-4.108063

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	1.631892
S1	O7	1.457429
S1	C14	1.769973
S1	O8	1.458549
S2	C11	1.823291
S2	P4	2.078103
S3	P4	1.931797
P4	O5	1.599801
P4	O6	1.595284
O5	C12	1.453786
O6	C13	1.453617
N9	H30	1.012046
N9	C10	1.450228
C10	C11	1.516647
C10	H24	1.088460
C10	H25	1.091981
C11	H27	1.091337
C11	H26	1.090391
C12	H28	1.094398
C12	C15	1.512077
C12	C16	1.511737
C13	C17	1.513871
C13	H29	1.093061
C13	C18	1.511540
C14	C19	1.384134
C14	C20	1.389677
C15	H31	1.089936
C15	H32	1.090740
C15	H33	1.091130
C16	H34	1.091107
C16	H36	1.090207
C16	H35	1.090048
C17	H38	1.090220
C17	H39	1.090555
C17	H37	1.090936
C18	H42	1.090258
C18	H40	1.091345
C18	H41	1.089751
C19	C21	1.388120
C19	H43	1.080526
C20	C22	1.383284
C20	H44	1.082224
C21	H45	1.081617
C21	C23	1.386148
C22	H46	1.081686
C22	C23	1.390602
C23	H47	1.082064

Solvation input


CPCM Dielectric	-0.04278601Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2439.77454415	Eh
Nuclear Repulsion	3022.30681999	Eh
Electronic Energy	-5462.08136415	Eh
One Electron Energy	-9372.83700173	Eh
Two Electron Energy	3910.75563758	Eh
Potential Energy	-4872.51898489	Eh
Kinetic Energy	2432.74444074	Eh
Virial Ratio	2.00288978
Dispersion correction	-0.033240636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.21855	-15.32013	1.89843
y	-11.99093	12.68917	0.69824
z	-8.70951	7.50043	-1.20908
μ [Debye]			5.98993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.77454415	Eh
Final Single Point Energy	-2439.80778479
CPCM Dielectric	-0.04278601	Eh
Nuclear Repulsion	3022.30681999	Eh
Dispersion correction	-0.033240636	Eh

Report data

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