bensulide_CONF414_water

Title:	bensulide_CONF414_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/301982
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H24NO4PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
bensulide_CONF414_water
S	-2.413802	-0.359628	-0.988190
S	1.438566	2.008105	-0.458912
S	1.531720	-0.557315	1.827182
P	2.353424	0.277703	0.285907
O	3.845821	0.805242	0.492904
O	2.546277	-0.649699	-1.002345
O	-2.076494	-1.773253	-1.085390
O	-2.590830	0.422294	-2.202648
N	-1.209362	0.346651	-0.126353
C	-1.276540	1.774474	0.146222
C	0.046010	2.283658	0.681377
C	4.794167	0.153908	1.386402
C	1.514347	-1.555970	-1.481597
C	-3.889185	-0.214422	-0.018722
C	5.918236	1.141325	1.597281
C	5.267627	-1.162295	0.809031
C	2.126800	-2.935388	-1.562984
C	1.003494	-1.044085	-2.808564
C	-4.805634	0.788249	-0.302194
C	-4.076282	-1.090310	1.044887
C	-5.934687	0.909883	0.495603
C	-5.206619	-0.954990	1.833703
C	-6.134248	0.042886	1.559953
H	-2.046520	2.016493	0.886808
H	-1.526626	2.299475	-0.774140
H	-0.021612	3.362493	0.817698
H	0.285439	1.848404	1.651324
H	4.285309	-0.023783	2.337455
H	0.696606	-1.576106	-0.758565
H	-0.917533	-0.216845	0.670310
H	6.630038	0.728984	2.312108
H	5.549410	2.083689	2.002370
H	6.454107	1.344458	0.669002
H	5.722984	-1.025381	-0.172494
H	6.018848	-1.593416	1.471186
H	4.459733	-1.889464	0.721866
H	2.463698	-3.276409	-0.583622
H	2.973631	-2.957645	-2.250739
H	1.382344	-3.645040	-1.924106
H	1.804173	-0.994267	-3.547904
H	0.237571	-1.718456	-3.190776
H	0.558478	-0.054686	-2.708349
H	-4.655790	1.465406	-1.131578
H	-3.359417	-1.871154	1.261749
H	-6.658470	1.683901	0.279886
H	-5.363896	-1.631973	2.662215
H	-7.016777	0.141461	2.177765

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	C14	1.771358
S1	N9	1.640813
S1	O7	1.456558
S1	O8	1.455214
S2	P4	2.094281
S2	C11	1.820824
S3	P4	1.935970
P4	O6	1.599018
P4	O5	1.596369
O5	C12	1.456686
O6	C13	1.454610
N9	C10	1.455159
N9	H30	1.018511
C10	C11	1.514859
C10	H24	1.095404
C10	H25	1.088685
C11	H27	1.089757
C11	H26	1.089514
C12	C16	1.513246
C12	C15	1.510958
C12	H28	1.093166
C13	C17	1.511462
C13	C18	1.511237
C13	H29	1.091733
C14	C20	1.390485
C14	C19	1.387654
C15	H33	1.090927
C15	H32	1.090037
C15	H31	1.089800
C16	H34	1.090636
C16	H36	1.090443
C16	H35	1.090251
C17	H38	1.091158
C17	H37	1.090388
C17	H39	1.090060
C18	H40	1.090959
C18	H41	1.089725
C18	H42	1.089492
C19	C21	1.387817
C19	H43	1.081144
C20	C22	1.384992
C20	H44	1.081962
C21	C23	1.387209
C21	H45	1.081434
C22	C23	1.389673
C22	H46	1.081422
C23	H47	1.081788

Solvation input


CPCM Dielectric	-0.03879164Eh
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	-2439.77501723	Eh
Nuclear Repulsion	2879.05698292	Eh
Electronic Energy	-5318.83200015	Eh
One Electron Energy	-9086.75218659	Eh
Two Electron Energy	3767.92018644	Eh
Potential Energy	-4872.49846211	Eh
Kinetic Energy	2432.72344488	Eh
Virial Ratio	2.00289863
Dispersion correction	-0.028543123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.20517	-16.08240	-0.87723
y	-5.53102	6.60440	1.07337
z	2.26838	0.19029	2.45867
μ [Debye]			7.17433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.77501723	Eh
CPCM Dielectric	-0.03879164	Eh
Nuclear Repulsion	2879.05698292	Eh
Dispersion correction	-0.028543123	Eh

Report data

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