bupirimate_CONF7_octanol

Title:	bupirimate_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380735
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H24N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
bupirimate_CONF7_octanol
S	-1.485822	-1.413535	0.821765
O	-0.411230	-0.942382	-0.329109
O	-1.176753	-0.675813	2.021166
O	-1.400127	-2.851232	0.785134
N	1.887439	2.335611	0.233478
N	-0.139275	1.310137	-0.419829
N	-2.951164	-0.972665	0.278476
N	0.188412	3.578428	-0.650548
C	2.273237	-1.388480	0.668371
C	3.154358	-1.921206	-0.469949
C	1.674260	-0.043257	0.374584
C	2.415491	-2.290312	-1.752344
C	2.389655	1.155769	0.551435
C	0.392550	0.153509	-0.106956
C	1.544863	-3.532039	-1.631647
C	0.647208	2.374680	-0.267744
C	3.760739	1.155279	1.147928
C	-1.164986	3.850014	-1.073530
C	-3.326950	0.433470	0.381870
C	-3.443114	-1.641007	-0.922090
C	-2.119295	4.118176	0.079189
H	1.497515	-2.117553	0.905571
H	2.881253	-1.318327	1.573155
H	3.694887	-2.799604	-0.104015
H	3.919352	-1.176152	-0.704305
H	1.815229	-1.443521	-2.098362
H	3.158717	-2.459676	-2.536466
H	0.751935	-3.418864	-0.892869
H	1.064152	-3.767612	-2.582722
H	2.140330	-4.401517	-1.344348
H	4.156392	2.167537	1.187614
H	4.455272	0.538420	0.576649
H	3.742800	0.755942	2.163959
H	0.780633	4.361629	-0.426678
H	-1.130626	4.716285	-1.735011
H	-1.520821	3.013406	-1.673850
H	-2.895825	1.037132	-0.418306
H	-3.033359	0.843865	1.343156
H	-4.412241	0.484226	0.318265
H	-4.523774	-1.515766	-0.949811
H	-3.020547	-1.216138	-1.835523
H	-3.237230	-2.707029	-0.892543
H	-2.182559	3.262447	0.752014
H	-3.122607	4.324537	-0.296554
H	-1.798339	4.982347	0.663054

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	N7	1.623809
S1	O3	1.441638
S1	O4	1.440714
S1	O2	1.643546
O2	C14	1.377095
N5	C13	1.321115
N5	C16	1.338254
N6	C14	1.310922
N6	C16	1.332268
N7	C19	1.459151
N7	C20	1.459471
N8	C18	1.443731
N8	H34	1.007098
N8	C16	1.343891
C9	H23	1.092355
C9	C10	1.534908
C9	H22	1.090668
C9	C11	1.501569
C10	H24	1.094378
C10	C12	1.525353
C10	H25	1.093272
C11	C14	1.383249
C11	C13	1.407384
C12	H26	1.094120
C12	H27	1.093580
C12	C15	1.521331
C13	C17	1.495218
C15	H30	1.092297
C15	H29	1.091385
C15	H28	1.089650
C17	H31	1.087558
C17	H33	1.091838
C17	H32	1.090528
C18	H35	1.090488
C18	H36	1.089457
C18	C21	1.520322
C19	H38	1.085675
C19	H39	1.088337
C19	H37	1.091127
C20	H42	1.086123
C20	H40	1.088246
C20	H41	1.092445
C21	H45	1.091193
C21	H44	1.091056
C21	H43	1.090398

Solvation input


CPCM Dielectric	-0.02459375Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.85681756	Eh
Nuclear Repulsion	2107.07227848	Eh
Electronic Energy	-3459.92909603	Eh
One Electron Energy	-6039.09014484	Eh
Two Electron Energy	2579.16104881	Eh
Potential Energy	-2700.56293422	Eh
Kinetic Energy	1347.70611667	Eh
Virial Ratio	2.00382183
Dispersion correction	-0.024912437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.54602	-4.22090	-0.67488
y	1.87820	-0.17917	1.69903
z	-9.35309	8.09154	-1.26154
μ [Debye]			5.64581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85681756	Eh
Final Single Point Energy	-1352.88172999
CPCM Dielectric	-0.02459375	Eh
Nuclear Repulsion	2107.07227848	Eh
Dispersion correction	-0.024912437	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License