bupirimate_CONF27_gas

Title:	bupirimate_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380812
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_CONF27_gas
S	-1.686920	-1.332341	-0.171661
O	-0.590547	-0.709186	0.894339
O	-1.626265	-2.741870	0.092107
O	-1.409997	-0.778235	-1.468492
N	1.893262	2.329224	-0.060913
N	-0.285990	1.454592	0.227648
N	-3.130251	-0.778152	0.360793
N	0.054752	3.630617	-0.438704
C	2.176561	-1.314598	0.878826
C	2.291804	-2.169615	-0.386838
C	1.617706	0.047056	0.589800
C	2.802979	-3.583030	-0.129872
C	2.410269	1.159215	0.273865
C	0.256714	0.303945	0.539913
C	4.229706	-3.643115	0.400204
C	0.563793	2.430056	-0.084804
C	3.905504	1.071848	0.293710
C	-1.335325	3.842969	-0.759456
C	-3.471200	0.611032	0.098427
C	-3.595581	-1.282212	1.643793
C	-1.747953	3.281583	-2.114320
H	1.545538	-1.834480	1.602577
H	3.154394	-1.213125	1.353732
H	2.946485	-1.667673	-1.107531
H	1.311536	-2.227815	-0.865442
H	2.127415	-4.088726	0.566256
H	2.744880	-4.147124	-1.063974
H	4.323128	-3.189026	1.387414
H	4.574016	-4.673660	0.489446
H	4.921079	-3.124465	-0.267247
H	4.273150	0.887902	1.304934
H	4.337486	2.002473	-0.064186
H	4.267376	0.253754	-0.330100
H	0.735296	4.291556	-0.770975
H	-1.944357	3.403312	0.030424
H	-1.515474	4.918428	-0.726103
H	-4.554477	0.701270	0.169818
H	-3.173046	0.896695	-0.905015
H	-3.005283	1.295737	0.810339
H	-3.413927	-2.349222	1.727587
H	-3.126739	-0.768551	2.488048
H	-4.671397	-1.120658	1.695143
H	-2.809725	3.456493	-2.294621
H	-1.567589	2.207975	-2.165535
H	-1.192304	3.755203	-2.924405

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	1.635187
S1	O4	1.437181
S1	O3	1.435279
S1	O2	1.651276
O2	C14	1.367444
N5	C13	1.322231
N5	C16	1.333501
N6	C14	1.309972
N6	C16	1.330897
N7	C20	1.454887
N7	C19	1.454275
N8	C18	1.442321
N8	H34	1.005179
N8	C16	1.351190
C9	C11	1.499986
C9	H23	1.091783
C9	H22	1.091917
C9	C10	1.531744
C10	C12	1.524819
C10	H25	1.092417
C10	H24	1.095423
C11	C14	1.385922
C11	C13	1.401738
C12	C15	1.523201
C12	H26	1.093942
C12	H27	1.092760
C13	C17	1.497917
C15	H28	1.090646
C15	H29	1.090200
C15	H30	1.092010
C17	H31	1.091592
C17	H32	1.086628
C17	H33	1.090582
C18	H36	1.090953
C18	C21	1.523507
C18	H35	1.090013
C19	H38	1.085078
C19	H37	1.089371
C19	H39	1.092116
C20	H40	1.085601
C20	H42	1.089090
C20	H41	1.093813
C21	H44	1.089857
C21	H43	1.091083
C21	H45	1.090550

Total SCF energy

	Value	Units
Total Energy	-1352.83524570	Eh
Nuclear Repulsion	2085.02823824	Eh
Electronic Energy	-3437.86348394	Eh
One Electron Energy	-5994.10598435	Eh
Two Electron Energy	2556.24250042	Eh
Potential Energy	-2700.57705532	Eh
Kinetic Energy	1347.74180963	Eh
Virial Ratio	2.00377924
Dispersion correction	-0.024254517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.70505	-10.13283	-0.42777
y	-1.41368	2.52775	1.11407
z	-0.09094	0.69890	0.60797
μ [Debye]			3.40427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.8352457	Eh
Final Single Point Energy	-1352.85950021
Nuclear Repulsion	2085.02823824	Eh
Dispersion correction	-0.024254517	Eh

Report data

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