bupirimate_CONF30_octanol

Title:	bupirimate_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380753
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_CONF30_octanol
S	-1.645955	-1.281538	0.243360
O	-0.531801	-0.751021	-0.840748
O	-1.410110	-0.593746	1.487783
O	-1.528855	-2.713857	0.155306
N	1.912083	2.380559	-0.110935
N	-0.245145	1.479762	-0.465530
N	-3.088487	-0.842849	-0.361888
N	0.064220	3.731804	-0.128091
C	2.211738	-1.370400	-0.441518
C	2.193178	-2.031535	0.940964
C	1.657964	0.023666	-0.415697
C	2.565168	-3.509707	0.915820
C	2.439028	1.170109	-0.200120
C	0.307334	0.296690	-0.545450
C	3.977727	-3.789498	0.423581
C	0.585633	2.495791	-0.232669
C	3.923821	1.070280	-0.057296
C	-1.350833	3.995752	0.001195
C	-3.465883	0.563674	-0.274524
C	-3.513586	-1.498162	-1.595385
C	-1.903075	3.695923	1.386122
H	3.231286	-1.351067	-0.830455
H	1.641285	-1.986192	-1.140954
H	1.197212	-1.928260	1.378885
H	2.869406	-1.491921	1.612376
H	2.450777	-3.913755	1.925181
H	1.845038	-4.048722	0.292161
H	4.719353	-3.251661	1.018479
H	4.213729	-4.852581	0.491465
H	4.118001	-3.497474	-0.618507
H	4.204292	0.379154	0.738820
H	4.350825	2.044782	0.168583
H	4.383241	0.701761	-0.976638
H	0.706351	4.452436	0.159371
H	-1.504167	5.047274	-0.241323
H	-1.889312	3.421103	-0.752123
H	-4.547183	0.616199	-0.385353
H	-3.000590	1.167461	-1.055113
H	-3.211986	0.976428	0.696359
H	-3.034147	-1.071034	-2.479432
H	-3.320432	-2.566307	-1.561741
H	-4.589229	-1.361005	-1.686382
H	-2.974567	3.898689	1.421795
H	-1.421300	4.315344	2.144253
H	-1.749902	2.651103	1.658398

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	O3	1.441274
S1	O4	1.439793
S1	N7	1.624707
S1	O2	1.642583
O2	C14	1.374426
N5	C13	1.323183
N5	C16	1.336999
N6	C14	1.308159
N6	C16	1.332941
N7	C19	1.458892
N7	C20	1.460020
N8	C18	1.445254
N8	C16	1.345562
N8	H34	1.007113
C9	C11	1.500251
C9	H22	1.091386
C9	H23	1.092624
C9	C10	1.532547
C10	C12	1.524468
C10	H24	1.092881
C10	H25	1.095108
C11	C14	1.384045
C11	C13	1.403875
C12	H26	1.093229
C12	C15	1.521810
C12	H27	1.094566
C13	C17	1.494983
C15	H30	1.091285
C15	H29	1.091078
C15	H28	1.092328
C17	H31	1.090926
C17	H32	1.087662
C17	H33	1.091816
C18	C21	1.520819
C18	H35	1.089966
C18	H36	1.089802
C19	H39	1.085101
C19	H37	1.088233
C19	H38	1.091043
C20	H41	1.085990
C20	H42	1.088164
C20	H40	1.092629
C21	H45	1.090525
C21	H43	1.091092
C21	H44	1.091124

Solvation input


CPCM Dielectric	-0.02438956Eh
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	-1352.85775299	Eh
Nuclear Repulsion	2086.30759571	Eh
Electronic Energy	-3439.16534870	Eh
One Electron Energy	-5997.60338216	Eh
Two Electron Energy	2558.43803346	Eh
Potential Energy	-2700.57710651	Eh
Kinetic Energy	1347.71935351	Eh
Virial Ratio	2.00381266
Dispersion correction	-0.024286680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.34700	-9.00002	-0.65302
y	-1.54770	3.07354	1.52584
z	1.38759	-2.48753	-1.09994
μ [Debye]			5.06097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85775299	Eh
Final Single Point Energy	-1352.88203967
CPCM Dielectric	-0.02438956	Eh
Nuclear Repulsion	2086.30759571	Eh
Dispersion correction	-0.024286680	Eh

Report data

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