bensulide_CONF333_octanol

Title:	bensulide_CONF333_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379683
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_CONF333_octanol
S	-1.786777	2.505425	-0.622264
S	-0.200620	-0.472840	1.708666
S	3.218500	-0.325482	1.585231
P	1.574345	-0.706292	0.648260
O	1.303915	0.177943	-0.657345
O	1.401116	-2.196217	0.093740
O	-1.141931	2.796656	-1.893450
O	-2.819194	3.388036	-0.102402
N	-0.586025	2.469503	0.487259
C	-0.861426	2.234354	1.895205
C	0.029767	1.162712	2.491234
C	2.340804	0.385764	-1.661807
C	2.054253	-3.352169	0.682889
C	-2.478831	0.875582	-0.710421
C	2.713043	1.850110	-1.650876
C	1.793838	-0.082006	-2.990757
C	2.098825	-4.411143	-0.394140
C	1.312952	-3.796250	1.925005
C	-3.552229	0.544293	0.105064
C	-1.897350	-0.063088	-1.552373
C	-4.035331	-0.755778	0.087849
C	-2.389523	-1.357285	-1.560415
C	-3.451862	-1.706479	-0.736804
H	-1.907282	1.962165	2.043652
H	-0.698427	3.153511	2.462889
H	1.084988	1.439255	2.443428
H	-0.215524	1.045419	3.546317
H	3.217254	-0.213444	-1.398988
H	3.074460	-3.063711	0.949274
H	0.283143	2.097223	0.121589
H	3.475016	2.043279	-2.406821
H	3.120901	2.147568	-0.684491
H	1.849830	2.478977	-1.876656
H	2.568986	0.001517	-3.753369
H	1.481801	-1.125970	-2.948164
H	0.945694	0.525385	-3.310714
H	2.626872	-5.287480	-0.017721
H	2.631787	-4.058057	-1.277758
H	1.097496	-4.725233	-0.693278
H	0.271501	-4.036015	1.704977
H	1.786300	-4.691044	2.330555
H	1.335762	-3.035503	2.706161
H	-4.019299	1.282341	0.742908
H	-1.079345	0.202751	-2.206086
H	-4.872454	-1.022174	0.719173
H	-1.943246	-2.093756	-2.215450
H	-3.831294	-2.719936	-0.744893

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	1.772879
S1	O7	1.454839
S1	O8	1.454353
S1	N9	1.635279
S2	C11	1.827709
S2	P4	2.080736
S3	P4	1.930331
P4	O5	1.599878
P4	O6	1.599180
O5	C12	1.458517
O6	C13	1.452553
N9	H30	1.013785
N9	C10	1.453772
C10	H25	1.092558
C10	H24	1.090843
C10	C11	1.515880
C11	H27	1.089553
C11	H26	1.091903
C12	C15	1.510957
C12	C16	1.511320
C12	H28	1.093750
C13	H29	1.093157
C13	C18	1.513138
C13	C17	1.511094
C14	C19	1.388147
C14	C20	1.388562
C15	H32	1.090289
C15	H31	1.090582
C15	H33	1.091598
C16	H36	1.091167
C16	H34	1.090600
C16	H35	1.090432
C17	H38	1.090642
C17	H37	1.090180
C17	H39	1.091236
C18	H41	1.090498
C18	H42	1.090624
C18	H40	1.091109
C19	C21	1.387036
C19	H43	1.081533
C20	H44	1.080344
C20	C22	1.384646
C21	C23	1.387199
C21	H45	1.081809
C22	C23	1.388825
C22	H46	1.081954
C23	H47	1.082187

Solvation input


CPCM Dielectric	-0.03420574Eh
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	-2439.78484154	Eh
Nuclear Repulsion	3012.47995965	Eh
Electronic Energy	-5452.26480119	Eh
One Electron Energy	-9352.28222840	Eh
Two Electron Energy	3900.01742721	Eh
Potential Energy	-4872.50557039	Eh
Kinetic Energy	2432.72072886	Eh
Virial Ratio	2.00290379
Dispersion correction	-0.032169595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.25884	-9.70795	0.55088
y	-16.73112	13.77407	-2.95706
z	-5.25095	6.05133	0.80038
μ [Debye]			7.91159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.78484154	Eh
Final Single Point Energy	-2439.81701113
CPCM Dielectric	-0.03420574	Eh
Nuclear Repulsion	3012.47995965	Eh
Dispersion correction	-0.032169595	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License