bensulide_CONF415_water

Title:	bensulide_CONF415_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/301981
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H24NO4PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
bensulide_CONF415_water
S	-2.369961	-0.553621	-0.821147
S	1.461494	2.019796	-0.366869
S	1.552380	-0.496332	1.974197
P	2.351270	0.286247	0.393229
O	3.849611	0.812822	0.555166
O	2.517941	-0.687827	-0.863034
O	-2.055707	-1.969179	-0.686465
O	-2.462794	0.042732	-2.144909
N	-1.200890	0.254967	0.000591
C	-1.279823	1.703925	0.106654
C	-0.002328	2.270792	0.686885
C	4.901492	-0.032851	1.113574
C	1.495554	-1.614363	-1.314615
C	-3.899674	-0.249570	0.020960
C	5.715508	0.842457	2.038844
C	5.728335	-0.626419	-0.006931
C	2.143797	-2.974471	-1.434486
C	0.931968	-1.103401	-2.621159
C	-4.757458	0.737313	-0.443818
C	-4.197179	-0.995189	1.155537
C	-5.938876	0.976332	0.243245
C	-5.379748	-0.744542	1.831185
C	-6.250061	0.237215	1.375078
H	-2.103468	2.022870	0.754762
H	-1.455407	2.122959	-0.882495
H	-0.110278	3.350975	0.778698
H	0.200283	1.878836	1.682921
H	4.434042	-0.834148	1.693843
H	0.705074	-1.661340	-0.562884
H	-0.943414	-0.213898	0.866426
H	6.191425	1.659414	1.493948
H	6.500976	0.247556	2.504538
H	5.100525	1.264704	2.833883
H	5.144704	-1.292891	-0.640586
H	6.168330	0.153585	-0.630010
H	6.542971	-1.211072	0.420448
H	1.400814	-3.706276	-1.750792
H	2.551065	-3.303880	-0.478542
H	2.946427	-2.969935	-2.173559
H	1.707919	-1.044673	-3.385996
H	0.159658	-1.782906	-2.980217
H	0.484729	-0.117678	-2.503260
H	-4.522231	1.313044	-1.328129
H	-3.526536	-1.765280	1.512241
H	-6.617826	1.739003	-0.112644
H	-5.624373	-1.322250	2.711849
H	-7.174602	0.424797	1.904232

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	1.772460
S1	N9	1.641888
S1	O7	1.456262
S1	O8	1.454854
S2	P4	2.091565
S2	C11	1.821036
S3	P4	1.936521
P4	O6	1.598373
P4	O5	1.596412
O5	C12	1.460629
O6	C13	1.451782
N9	C10	1.454977
N9	H30	1.017742
C10	C11	1.513274
C10	H24	1.095519
C10	H25	1.088501
C11	H26	1.089439
C11	H27	1.089389
C12	C16	1.513778
C12	C15	1.511592
C12	H28	1.094211
C13	C18	1.511876
C13	C17	1.511450
C13	H29	1.091863
C14	C20	1.389864
C14	C19	1.387714
C15	H31	1.091250
C15	H33	1.090222
C15	H32	1.089834
C16	H35	1.090976
C16	H36	1.090002
C16	H34	1.089187
C17	H39	1.091084
C17	H38	1.090049
C17	H37	1.089776
C18	H40	1.091112
C18	H41	1.089547
C18	H42	1.088840
C19	C21	1.387420
C19	H43	1.081112
C20	C22	1.384844
C20	H44	1.081684
C21	C23	1.387147
C21	H45	1.081340
C22	C23	1.389001
C22	H46	1.081276
C23	H47	1.081650

Solvation input


CPCM Dielectric	-0.03876407Eh
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	-2439.77591997	Eh
Nuclear Repulsion	2877.81976691	Eh
Electronic Energy	-5317.59568688	Eh
One Electron Energy	-9084.25382014	Eh
Two Electron Energy	3766.65813326	Eh
Potential Energy	-4872.50064930	Eh
Kinetic Energy	2432.72472933	Eh
Virial Ratio	2.00289847
Dispersion correction	-0.028790885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21318	-16.24912	-1.03594
y	-4.54170	5.84022	1.29853
z	0.00835	1.85020	1.85855
μ [Debye]			6.33592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.77591997	Eh
CPCM Dielectric	-0.03876407	Eh
Nuclear Repulsion	2877.81976691	Eh
Dispersion correction	-0.028790885	Eh

Report data

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