bupirimate_CONF77_gas

Title:	bupirimate_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380785
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_CONF77_gas
S	-1.659852	-1.486639	-0.179832
O	-0.535665	-0.662751	-1.059573
O	-1.058941	-1.840324	1.079837
O	-2.090281	-2.462335	-1.137854
N	1.694974	2.370850	0.399740
N	-0.393191	1.444935	-0.211854
N	-2.879259	-0.448688	0.113182
N	-0.214264	3.607388	0.568418
C	2.266709	-1.178684	-0.738957
C	2.451295	-2.107868	0.463265
C	1.593736	0.116981	-0.392794
C	3.178807	-3.394918	0.099320
C	2.293383	1.234181	0.089180
C	0.228706	0.325426	-0.509428
C	3.379685	-4.312940	1.296070
C	0.373137	2.434691	0.238604
C	3.780883	1.200256	0.257598
C	-1.566330	3.964517	0.214362
C	-2.976694	0.242362	1.385800
C	-3.488032	0.216817	-1.023698
C	-1.765044	4.261269	-1.265815
H	3.243276	-0.971132	-1.185781
H	1.695899	-1.700867	-1.508750
H	1.474435	-2.343191	0.890040
H	3.005103	-1.587839	1.252153
H	2.614050	-3.922073	-0.675311
H	4.149714	-3.154781	-0.345823
H	2.424654	-4.591195	1.743731
H	3.892428	-5.232796	1.014272
H	3.975728	-3.828212	2.071231
H	4.098708	0.355102	0.867968
H	4.123315	2.119331	0.725340
H	4.279372	1.100183	-0.708603
H	0.433066	4.343679	0.791072
H	-2.237995	3.163845	0.523996
H	-1.834643	4.836400	0.812374
H	-2.456325	1.200085	1.375439
H	-2.577023	-0.368478	2.188229
H	-4.034260	0.412689	1.588506
H	-3.465464	-0.421806	-1.902980
H	-4.533234	0.415612	-0.788264
H	-2.984118	1.159421	-1.250685
H	-1.530441	3.387746	-1.873192
H	-1.129313	5.083837	-1.594639
H	-2.800529	4.540723	-1.464001

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	1.627929
S1	O3	1.439775
S1	O2	1.648191
S1	O4	1.433547
O2	C14	1.365070
N5	C13	1.321574
N5	C16	1.333152
N6	C14	1.314765
N6	C16	1.330334
N7	C19	1.451413
N7	C20	1.451206
N8	C18	1.442560
N8	H34	1.005353
N8	C16	1.352418
C9	C11	1.500490
C9	H22	1.093806
C9	H23	1.091366
C9	C10	1.530618
C10	H24	1.091682
C10	C12	1.522573
C10	H25	1.095207
C11	C14	1.385770
C11	C13	1.403546
C12	H26	1.094027
C12	H27	1.094750
C12	C15	1.521620
C13	C17	1.497388
C15	H30	1.091377
C15	H29	1.090161
C15	H28	1.090830
C17	H31	1.089885
C17	H32	1.086619
C17	H33	1.091811
C18	H36	1.090775
C18	H35	1.089992
C18	C21	1.522653
C19	H39	1.090205
C19	H38	1.084783
C19	H37	1.090011
C20	H42	1.092682
C20	H40	1.086962
C20	H41	1.089677
C21	H43	1.089490
C21	H45	1.090689
C21	H44	1.090366

Total SCF energy

	Value	Units
Total Energy	-1352.83596649	Eh
Nuclear Repulsion	2081.78229202	Eh
Electronic Energy	-3434.61825851	Eh
One Electron Energy	-5987.35853848	Eh
Two Electron Energy	2552.74027997	Eh
Potential Energy	-2700.57941272	Eh
Kinetic Energy	1347.74344623	Eh
Virial Ratio	2.00377855
Dispersion correction	-0.023990691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.93326	-10.08500	-0.15174
y	2.99636	-1.12588	1.87048
z	2.91958	-2.80024	0.11934
μ [Debye]			4.77963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83596649	Eh
Final Single Point Energy	-1352.85995718
Nuclear Repulsion	2081.78229202	Eh
Dispersion correction	-0.023990691	Eh

Report data

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