bupirimate_CONF168_gas

Title:	bupirimate_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380824
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_CONF168_gas
S	-1.739276	-1.282040	0.837749
O	-0.400710	-0.981914	-0.085961
O	-1.681495	-0.433873	1.995128
O	-1.723561	-2.714345	0.920734
N	1.868561	2.342715	0.196431
N	-0.238967	1.301770	-0.088833
N	-3.010917	-0.845158	-0.089749
N	-0.015652	3.593664	-0.081956
C	2.328394	-1.393474	0.469341
C	2.700621	-2.045074	-0.863335
C	1.708490	-0.037157	0.309541
C	3.357706	-3.407688	-0.688332
C	2.438251	1.158365	0.339854
C	0.355018	0.143240	0.067157
C	3.709088	-4.068075	-2.013281
C	0.548323	2.371825	0.009976
C	3.920749	1.154501	0.554857
C	-1.407124	3.832697	-0.365581
C	-3.214645	-1.581698	-1.325737
C	-3.413064	0.549678	-0.137367
C	-1.769116	3.688047	-1.837544
H	1.647459	-2.053427	1.011211
H	3.222346	-1.315166	1.093044
H	3.371215	-1.382550	-1.420835
H	1.800600	-2.148976	-1.475571
H	4.261435	-3.300827	-0.080256
H	2.687731	-4.059728	-0.120378
H	4.176653	-5.041469	-1.864368
H	2.818992	-4.220982	-2.625424
H	4.402477	-3.454906	-2.591347
H	4.427953	0.500735	-0.155610
H	4.169463	0.793930	1.554730
H	4.314328	2.161695	0.447734
H	0.629681	4.363325	-0.074921
H	-2.009002	3.152649	0.237834
H	-1.641077	4.840655	-0.020214
H	-3.008354	-2.638375	-1.184609
H	-2.594528	-1.199196	-2.141493
H	-4.261361	-1.481086	-1.609816
H	-4.476803	0.578037	-0.372999
H	-3.266746	1.022991	0.828107
H	-2.861994	1.112880	-0.892468
H	-1.216364	4.398248	-2.452853
H	-2.833584	3.870312	-1.991662
H	-1.541798	2.684456	-2.195360

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	1.434793
S1	N7	1.633459
S1	O3	1.436054
S1	O2	1.653806
O2	C14	1.364017
N5	C13	1.322045
N5	C16	1.333657
N6	C14	1.311237
N6	C16	1.332144
N7	C20	1.452431
N7	C19	1.453156
N8	C18	1.440060
N8	H34	1.004431
N8	C16	1.348855
C9	C10	1.529432
C9	H22	1.092169
C9	H23	1.092835
C9	C11	1.499804
C10	H24	1.095190
C10	C12	1.522860
C10	H25	1.093465
C11	C14	1.386787
C11	C13	1.400979
C12	H27	1.093890
C12	H26	1.094487
C12	C15	1.521535
C13	C17	1.498013
C15	H30	1.091295
C15	H28	1.090086
C15	H29	1.091041
C17	H32	1.091612
C17	H33	1.086655
C17	H31	1.090610
C18	H36	1.090867
C18	H35	1.090336
C18	C21	1.522707
C19	H38	1.093760
C19	H37	1.085836
C19	H39	1.089237
C20	H41	1.085161
C20	H40	1.089893
C20	H42	1.091353
C21	H43	1.090195
C21	H45	1.089450
C21	H44	1.090901

Total SCF energy

	Value	Units
Total Energy	-1352.83614738	Eh
Nuclear Repulsion	2061.83438822	Eh
Electronic Energy	-3414.67053560	Eh
One Electron Energy	-5947.58729483	Eh
Two Electron Energy	2532.91675923	Eh
Potential Energy	-2700.58359881	Eh
Kinetic Energy	1347.74745143	Eh
Virial Ratio	2.00377570
Dispersion correction	-0.022801261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.63887	-10.81972	-0.18085
y	-1.48478	2.58350	1.09872
z	-16.04678	14.77590	-1.27088
μ [Debye]			4.29484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83614738	Eh
Final Single Point Energy	-1352.85894864
Nuclear Repulsion	2061.83438822	Eh
Dispersion correction	-0.022801261	Eh

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