bupirimate_CONF41_water

Title:	bupirimate_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380692
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_CONF41_water
S	-2.213646	-0.422101	-0.028176
O	-0.593751	-0.688879	-0.142297
O	-2.596404	0.454573	-1.106175
O	-2.524096	-0.090520	1.338976
N	2.058022	2.346173	0.075750
N	-0.134703	1.498151	0.330510
N	-2.750325	-1.924923	-0.343686
N	0.355565	3.681593	0.830130
C	2.065822	-1.318684	-0.852550
C	2.442749	-2.199773	0.340110
C	1.612174	0.049652	-0.439006
C	2.946424	-3.573861	-0.078341
C	2.470412	1.149845	-0.324575
C	0.305093	0.336907	-0.075614
C	3.323916	-4.444200	1.110301
C	0.766162	2.479787	0.390379
C	3.918617	1.018609	-0.670451
C	-1.033693	4.026201	1.043575
C	-2.563269	-2.415323	-1.708392
C	-2.495873	-2.942340	0.675446
C	-1.827541	4.243666	-0.233515
H	2.924319	-1.233895	-1.522359
H	1.286832	-1.815254	-1.435890
H	1.574630	-2.311922	0.996926
H	3.211190	-1.696089	0.935707
H	2.178025	-4.076654	-0.673313
H	3.812699	-3.456660	-0.736276
H	2.468567	-4.611145	1.767663
H	3.689268	-5.421490	0.792569
H	4.109967	-3.978234	1.707445
H	4.390214	0.207977	-0.113640
H	4.451662	1.940509	-0.451746
H	4.049084	0.794470	-1.730726
H	1.020066	4.433035	0.749275
H	-1.504989	3.248978	1.644142
H	-1.042453	4.933469	1.645659
H	-2.821372	-1.656169	-2.440000
H	-3.241168	-3.253169	-1.852866
H	-1.543343	-2.760182	-1.889336
H	-3.175584	-3.770706	0.489671
H	-1.472348	-3.320417	0.637848
H	-2.704006	-2.565268	1.671692
H	-2.851038	4.532119	0.009301
H	-1.873159	3.334371	-0.831823
H	-1.393307	5.037620	-0.841774

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	O4	1.440635
S1	O2	1.645677
S1	N7	1.626667
S1	O3	1.441230
O2	C14	1.365505
N5	C13	1.327225
N5	C16	1.336318
N6	C14	1.306463
N6	C16	1.333698
N7	C19	1.462158
N7	C20	1.462366
N8	H34	1.006362
N8	C16	1.343990
N8	C18	1.447187
C9	C11	1.499719
C9	H22	1.092177
C9	C10	1.529977
C9	H23	1.092562
C10	C12	1.522139
C10	H25	1.094959
C10	H24	1.094356
C11	C13	1.400033
C11	C14	1.386734
C12	H27	1.094096
C12	H26	1.094180
C12	C15	1.520809
C13	C17	1.494708
C15	H29	1.090656
C15	H30	1.091596
C15	H28	1.091612
C17	H32	1.087138
C17	H33	1.091532
C17	H31	1.090672
C18	H36	1.088906
C18	H35	1.089438
C18	C21	1.519357
C19	H39	1.091750
C19	H37	1.085441
C19	H38	1.087385
C20	H41	1.091769
C20	H42	1.085361
C20	H40	1.087525
C21	H43	1.090739
C21	H45	1.090367
C21	H44	1.089436

Solvation input


CPCM Dielectric	-0.03154043Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.85556499	Eh
Nuclear Repulsion	2056.13915453	Eh
Electronic Energy	-3408.99471951	Eh
One Electron Energy	-5937.36616879	Eh
Two Electron Energy	2528.37144928	Eh
Potential Energy	-2700.58256408	Eh
Kinetic Energy	1347.72699909	Eh
Virial Ratio	2.00380534
Dispersion correction	-0.021925019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.27425	-14.23622	1.03803
y	-16.27584	14.37892	-1.89692
z	-1.49385	0.76271	-0.73113
μ [Debye]			5.80196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85556499	Eh
Final Single Point Energy	-1352.87749001
CPCM Dielectric	-0.03154043	Eh
Nuclear Repulsion	2056.13915453	Eh
Dispersion correction	-0.021925019	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License