bensulide_CONF105_octanol

Title:	bensulide_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379689
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_CONF105_octanol
S	-2.289701	-0.429930	-0.893645
S	1.578307	2.074507	0.072168
S	1.627241	-0.909644	1.742552
P	2.155908	0.071200	0.158141
O	3.731652	0.218292	-0.081259
O	1.707292	-0.514306	-1.251712
O	-2.048233	-1.864000	-0.848816
O	-2.292878	0.267665	-2.169482
N	-1.126168	0.255143	0.045342
C	-1.195833	1.679139	0.339538
C	0.054534	2.131678	1.062675
C	4.626116	0.643877	0.981186
C	1.466477	-1.928249	-1.487891
C	-3.831713	-0.102160	-0.084603
C	5.465361	1.781203	0.444054
C	5.446064	-0.550932	1.414962
C	2.753616	-2.719592	-1.397673
C	0.826105	-2.020229	-2.854321
C	-4.624240	0.955928	-0.507071
C	-4.195011	-0.892823	0.999867
C	-5.805364	1.222394	0.171336
C	-5.376329	-0.614550	1.667397
C	-6.180682	0.440191	1.253915
H	-2.051669	1.923212	0.979010
H	-1.307147	2.233711	-0.591629
H	-0.058054	3.182956	1.331297
H	0.211760	1.580440	1.991391
H	4.034595	1.003634	1.829058
H	0.763231	-2.277364	-0.727805
H	-0.909583	-0.322598	0.855044
H	6.152011	2.128052	1.216734
H	4.846107	2.628504	0.147486
H	6.059122	1.467573	-0.416474
H	4.812319	-1.344136	1.812327
H	6.029047	-0.953552	0.584572
H	6.141694	-0.256657	2.201807
H	2.552490	-3.763626	-1.641028
H	3.181273	-2.701114	-0.394546
H	3.499647	-2.347937	-2.101862
H	0.532933	-3.052069	-3.048485
H	-0.068586	-1.403055	-2.924592
H	1.518214	-1.713554	-3.640456
H	-4.338057	1.566946	-1.352743
H	-3.575345	-1.718865	1.324807
H	-6.432578	2.042422	-0.152297
H	-5.670954	-1.226408	2.509675
H	-7.104139	0.650947	1.777725

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	1.644637
S1	O7	1.454948
S1	O8	1.454101
S1	C14	1.771943
S2	P4	2.086685
S2	C11	1.818312
S3	P4	1.936983
P4	O5	1.600599
P4	O6	1.591150
O5	C12	1.452576
O6	C13	1.453619
N9	H30	1.017994
N9	C10	1.455737
C10	H24	1.095879
C10	C11	1.513650
C10	H25	1.089501
C11	H26	1.090880
C11	H27	1.091374
C12	C16	1.512628
C12	C15	1.512069
C12	H28	1.094627
C13	C17	1.513635
C13	C18	1.511842
C13	H29	1.092779
C14	C20	1.390399
C14	C19	1.387850
C15	H31	1.090333
C15	H32	1.090572
C15	H33	1.091524
C16	H36	1.090699
C16	H35	1.091567
C16	H34	1.090277
C17	H38	1.090640
C17	H39	1.091133
C17	H37	1.090725
C18	H40	1.090112
C18	H42	1.091363
C18	H41	1.089180
C19	H43	1.081853
C19	C21	1.387910
C20	H44	1.082551
C20	C22	1.385115
C21	C23	1.387329
C21	H45	1.081934
C22	C23	1.389399
C22	H46	1.081946
C23	H47	1.082390

Solvation input


CPCM Dielectric	-0.03440362Eh
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	-2439.78700280	Eh
Nuclear Repulsion	2899.17075525	Eh
Electronic Energy	-5338.95775805	Eh
One Electron Energy	-9127.27180789	Eh
Two Electron Energy	3788.31404983	Eh
Potential Energy	-4872.50012507	Eh
Kinetic Energy	2432.71312227	Eh
Virial Ratio	2.00290782
Dispersion correction	-0.028646034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.25931	-17.09860	-0.83929
y	-2.43850	4.07107	1.63257
z	1.72406	0.55171	2.27577
μ [Debye]			7.43181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.7870028	Eh
Final Single Point Energy	-2439.81564883
CPCM Dielectric	-0.03440362	Eh
Nuclear Repulsion	2899.17075525	Eh
Dispersion correction	-0.028646034	Eh

Report data

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