bupirimate_CONF71_gas

Title:	bupirimate_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380788
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_CONF71_gas
S	-1.712298	-1.185756	0.722031
O	-0.371696	-0.955856	-0.219669
O	-1.720105	-0.179822	1.747142
O	-1.641735	-2.588917	1.013579
N	1.883472	2.390218	-0.136275
N	-0.215181	1.322074	-0.367541
N	-2.974207	-0.942498	-0.288081
N	-0.005593	3.608917	-0.532000
C	2.365168	-1.326221	0.325932
C	2.751170	-2.025698	-0.979893
C	1.740016	0.017600	0.096712
C	3.422417	-3.380498	-0.775890
C	2.461290	1.218124	0.067348
C	0.384356	0.178074	-0.148892
C	2.511817	-4.430627	-0.152863
C	0.564652	2.400434	-0.331620
C	3.941940	1.236117	0.293987
C	-1.429773	3.836619	-0.503673
C	-3.131349	-1.884262	-1.385103
C	-3.364989	0.422072	-0.601560
C	-2.036421	3.774995	0.892064
H	1.679516	-1.956523	0.894349
H	3.255932	-1.216905	0.950094
H	3.419438	-1.372340	-1.548888
H	1.856058	-2.152074	-1.595656
H	3.776049	-3.743731	-1.744324
H	4.317584	-3.254939	-0.158461
H	2.204439	-4.163436	0.858216
H	1.603237	-4.561762	-0.742624
H	3.009616	-5.398632	-0.093294
H	4.327247	2.242269	0.152674
H	4.461032	0.561735	-0.388116
H	4.185533	0.914108	1.308155
H	0.611007	4.388596	-0.382197
H	-1.608726	4.815605	-0.950567
H	-1.912462	3.108048	-1.155230
H	-2.487277	-1.641824	-2.235255
H	-4.168808	-1.845733	-1.714535
H	-2.923659	-2.897947	-1.056452
H	-3.303738	1.051923	0.279902
H	-2.749394	0.859832	-1.390111
H	-4.403562	0.396852	-0.929841
H	-1.593699	4.525350	1.548002
H	-1.880677	2.796016	1.344733
H	-3.110358	3.963127	0.851709

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	1.654348
S1	O4	1.434866
S1	O3	1.436251
S1	N7	1.634599
O2	C14	1.364706
N5	C13	1.322551
N5	C16	1.333248
N6	C14	1.309957
N6	C16	1.331274
N7	C20	1.453627
N7	C19	1.454328
N8	C18	1.442546
N8	H34	1.005254
N8	C16	1.351208
C9	C11	1.499737
C9	H23	1.093155
C9	H22	1.091099
C9	C10	1.530831
C10	H24	1.094173
C10	H25	1.093783
C10	C12	1.525671
C11	C14	1.387043
C11	C13	1.400841
C12	H26	1.093096
C12	C15	1.523196
C12	H27	1.094672
C13	C17	1.498003
C15	H29	1.091115
C15	H30	1.090131
C15	H28	1.090024
C17	H33	1.091588
C17	H31	1.086634
C17	H32	1.090648
C18	H35	1.090941
C18	H36	1.090106
C18	C21	1.523122
C19	H37	1.093784
C19	H39	1.085681
C19	H38	1.089188
C20	H41	1.091972
C20	H42	1.089513
C20	H40	1.085099
C21	H44	1.089755
C21	H45	1.091038
C21	H43	1.090546

Total SCF energy

	Value	Units
Total Energy	-1352.83504492	Eh
Nuclear Repulsion	2079.98174952	Eh
Electronic Energy	-3432.81679444	Eh
One Electron Energy	-5983.96789543	Eh
Two Electron Energy	2551.15110099	Eh
Potential Energy	-2700.57868142	Eh
Kinetic Energy	1347.74363650	Eh
Virial Ratio	2.00377773
Dispersion correction	-0.023679400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.17102	-8.36170	-0.19067
y	-3.39828	4.20647	0.80819
z	-7.31604	6.13521	-1.18083
μ [Debye]			3.66926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83504492	Eh
Final Single Point Energy	-1352.85872432
Nuclear Repulsion	2079.98174952	Eh
Dispersion correction	-0.023679400	Eh

Report data

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