bupirimate_CONF67_gas

Title:	bupirimate_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380792
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_CONF67_gas
S	-1.562763	-1.490065	0.199350
O	-0.437808	-0.577548	0.983016
O	-1.884730	-2.450555	1.213697
O	-1.021023	-1.859234	-1.082430
N	1.732169	2.354291	-0.746785
N	-0.338528	1.459209	-0.034193
N	-2.849681	-0.525177	-0.052876
N	-0.190368	3.557923	-0.979824
C	2.349324	-1.089042	0.669414
C	2.486951	-2.128720	-0.446762
C	1.667644	0.171231	0.223646
C	3.136185	-3.430264	0.014474
C	2.348063	1.251536	-0.357432
C	0.301743	0.374688	0.342303
C	2.301863	-4.206894	1.025426
C	0.412209	2.418486	-0.570518
C	3.833286	1.218022	-0.544777
C	-1.538952	3.932624	-0.632206
C	-3.047459	0.122482	-1.336842
C	-3.414933	0.155107	1.097677
C	-1.718186	4.336415	0.825305
H	1.797515	-1.519743	1.505175
H	3.342575	-0.850916	1.060860
H	3.074645	-1.703630	-1.265856
H	1.501687	-2.341843	-0.865851
H	3.308801	-4.059520	-0.862223
H	4.125933	-3.221394	0.433417
H	2.756073	-5.171657	1.252283
H	2.194457	-3.673690	1.970469
H	1.297069	-4.395606	0.643828
H	4.148944	0.333756	-1.098309
H	4.346416	1.190476	0.418526
H	4.161094	2.103764	-1.082132
H	0.447666	4.279340	-1.268235
H	-1.821685	4.756771	-1.288421
H	-2.209799	3.107805	-0.871259
H	-2.556409	1.093859	-1.387373
H	-4.120422	0.255475	-1.476173
H	-2.680316	-0.501898	-2.144443
H	-3.324562	-0.457237	1.991235
H	-2.931358	1.119726	1.271806
H	-4.476961	0.316143	0.915263
H	-1.473567	3.509337	1.490839
H	-2.751476	4.628453	1.016533
H	-1.079463	5.181300	1.084039

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	O2	1.646919
S1	O3	1.433563
S1	N7	1.628123
S1	O4	1.439697
O2	C14	1.365358
N5	C16	1.333224
N5	C13	1.321737
N6	C14	1.314489
N6	C16	1.330963
N7	C19	1.451602
N7	C20	1.451230
N8	C18	1.442192
N8	H34	1.005341
N8	C16	1.352386
C9	H23	1.093838
C9	C11	1.500561
C9	H22	1.090180
C9	C10	1.531574
C10	H24	1.094075
C10	H25	1.091697
C10	C12	1.525864
C11	C14	1.386059
C11	C13	1.402740
C12	H27	1.094870
C12	H26	1.092866
C12	C15	1.523572
C13	C17	1.497367
C15	H29	1.090389
C15	H28	1.090201
C15	H30	1.091256
C17	H32	1.091794
C17	H33	1.086622
C17	H31	1.089938
C18	C21	1.522994
C18	H35	1.090768
C18	H36	1.089729
C19	H37	1.089613
C19	H38	1.090115
C19	H39	1.084834
C20	H40	1.087004
C20	H42	1.089546
C20	H41	1.093003
C21	H43	1.089418
C21	H44	1.090662
C21	H45	1.090294

Total SCF energy

	Value	Units
Total Energy	-1352.83487874	Eh
Nuclear Repulsion	2094.91104619	Eh
Electronic Energy	-3447.74592493	Eh
One Electron Energy	-6013.69476184	Eh
Two Electron Energy	2565.94883691	Eh
Potential Energy	-2700.57765041	Eh
Kinetic Energy	1347.74277166	Eh
Virial Ratio	2.00377825
Dispersion correction	-0.024552831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.33959	-7.57699	-0.23740
y	2.92302	-1.10520	1.81782
z	1.07106	-1.25578	-0.18472
μ [Debye]			4.68337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83487874	Eh
Final Single Point Energy	-1352.85943158
Nuclear Repulsion	2094.91104619	Eh
Dispersion correction	-0.024552831	Eh

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