bupirimate_CONF132_gas

Title:	bupirimate_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380832
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_CONF132_gas
S	-1.791195	-1.291139	0.967566
O	-0.145449	-1.133843	0.830318
O	-2.305914	-0.262130	1.824575
O	-1.865917	-2.682544	1.309603
N	1.830566	2.231261	-0.185487
N	-0.193451	1.072610	0.215067
N	-2.378949	-1.091113	-0.535411
N	-0.171031	3.313361	-0.303313
C	2.665891	-1.326074	0.772053
C	3.039579	-2.180528	-0.444270
C	1.898187	-0.075368	0.449364
C	1.853508	-2.728676	-1.225971
C	2.511207	1.125196	0.075622
C	0.507767	0.001476	0.491168
C	2.284399	-3.636224	-2.369400
C	0.503848	2.167725	-0.085763
C	4.002641	1.233873	-0.021882
C	-1.587802	3.499574	-0.112645
C	-2.928782	0.172443	-0.984324
C	-1.932749	-1.994779	-1.577983
C	-1.888004	4.902128	0.385624
H	2.097250	-1.938893	1.473494
H	3.583995	-1.054749	1.299109
H	3.655359	-3.015843	-0.096075
H	3.676312	-1.603153	-1.122360
H	1.189204	-3.273377	-0.549647
H	1.266942	-1.897893	-1.628548
H	2.921951	-3.105966	-3.078999
H	2.847926	-4.495765	-2.002801
H	1.426447	-4.019947	-2.922295
H	4.467331	1.105477	0.957707
H	4.278145	2.213476	-0.403145
H	4.424755	0.471378	-0.676491
H	0.398372	4.104757	-0.549580
H	-2.136671	3.313889	-1.043318
H	-1.936663	2.762176	0.610068
H	-3.240542	0.776878	-0.140311
H	-3.806829	-0.041342	-1.595538
H	-2.210757	0.742492	-1.574923
H	-2.755766	-2.154377	-2.274543
H	-1.083186	-1.586419	-2.131961
H	-1.654568	-2.960642	-1.166227
H	-2.961521	5.036956	0.512136
H	-1.546946	5.663837	-0.318084
H	-1.409786	5.088220	1.346983

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	1.434775
S1	O2	1.658933
S1	O3	1.434664
S1	N7	1.626163
O2	C14	1.353020
N5	C13	1.324700
N5	C16	1.331977
N6	C14	1.309682
N6	C16	1.332667
N7	C19	1.449280
N7	C20	1.450056
N8	H34	1.005572
N8	C18	1.441620
N8	C16	1.347320
C9	H23	1.092850
C9	C11	1.502585
C9	C10	1.532702
C9	H22	1.091292
C10	C12	1.522592
C10	H25	1.094804
C10	H24	1.094612
C11	C13	1.398868
C11	C14	1.393169
C12	H26	1.093350
C12	C15	1.522084
C12	H27	1.093768
C13	C17	1.498564
C15	H28	1.091410
C15	H29	1.091223
C15	H30	1.090421
C17	H32	1.086686
C17	H33	1.089996
C17	H31	1.091795
C18	H35	1.096307
C18	C21	1.518404
C18	H36	1.089850
C19	H39	1.090561
C19	H38	1.090987
C19	H37	1.083925
C20	H41	1.093347
C20	H42	1.086195
C20	H40	1.089965
C21	H45	1.089740
C21	H43	1.089322
C21	H44	1.091662

Total SCF energy

	Value	Units
Total Energy	-1352.83365670	Eh
Nuclear Repulsion	2095.06609380	Eh
Electronic Energy	-3447.89975050	Eh
One Electron Energy	-6013.85152931	Eh
Two Electron Energy	2565.95177881	Eh
Potential Energy	-2700.57748100	Eh
Kinetic Energy	1347.74382430	Eh
Virial Ratio	2.00377656
Dispersion correction	-0.024605206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.50853	-10.18362	0.32490
y	1.21166	-0.30597	0.90569
z	-16.71133	15.15767	-1.55366
μ [Debye]			4.64509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.8336567	Eh
Final Single Point Energy	-1352.8582619
Nuclear Repulsion	2095.0660938	Eh
Dispersion correction	-0.024605206	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License