bupirimate_CONF7_gas

Title:	bupirimate_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380789
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_CONF7_gas
S	-1.513704	-1.370618	0.840043
O	-0.395177	-0.938065	-0.293118
O	-1.271179	-0.575553	2.012610
O	-1.438423	-2.804860	0.844149
N	1.897321	2.355925	0.183122
N	-0.145264	1.318850	-0.402899
N	-2.949517	-0.939920	0.187954
N	0.162568	3.591738	-0.630268
C	2.289602	-1.361750	0.672170
C	3.139938	-1.936480	-0.469263
C	1.691727	-0.020631	0.356298
C	2.366051	-2.352853	-1.716628
C	2.410030	1.179274	0.494139
C	0.395832	0.163401	-0.096177
C	1.502753	-3.591747	-1.524060
C	0.642459	2.381973	-0.269327
C	3.804452	1.190714	1.041001
C	-1.211083	3.853097	-0.976327
C	-3.335601	0.461386	0.248590
C	-3.350105	-1.628259	-1.029291
C	-2.117057	4.060569	0.229865
H	1.512541	-2.074702	0.949475
H	2.919014	-1.267895	1.560377
H	3.690721	-2.801946	-0.087772
H	3.897784	-1.200475	-0.752035
H	1.753333	-1.520036	-2.071944
H	3.087792	-2.546718	-2.514760
H	0.718343	-3.444718	-0.783592
H	1.013773	-3.874062	-2.456940
H	2.106814	-4.442518	-1.202810
H	4.196509	2.204070	1.035606
H	4.474143	0.553392	0.463389
H	3.820403	0.820130	2.067635
H	0.765743	4.365389	-0.410932
H	-1.228298	4.737654	-1.615431
H	-1.575530	3.024895	-1.583642
H	-2.846149	1.062753	-0.520481
H	-3.102517	0.878190	1.223353
H	-4.415082	0.510022	0.111134
H	-4.429955	-1.529406	-1.130654
H	-2.875327	-1.205868	-1.919254
H	-3.117183	-2.687041	-0.967559
H	-2.111459	3.182624	0.874985
H	-3.145102	4.243531	-0.085945
H	-1.795705	4.915771	0.825291

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	O3	1.437310
S1	O4	1.436222
S1	N7	1.634711
S1	O2	1.649927
O2	C14	1.370295
N5	C16	1.334192
N5	C13	1.320647
N6	C14	1.312222
N6	C16	1.329880
N7	C19	1.454784
N7	C20	1.454636
N8	C18	1.440480
N8	H34	1.005218
N8	C16	1.350594
C9	H23	1.092648
C9	C10	1.535010
C9	H22	1.090423
C9	C11	1.501942
C10	H24	1.094499
C10	C12	1.525840
C10	H25	1.093615
C11	C14	1.384899
C11	C13	1.405251
C12	H26	1.093278
C12	H27	1.093393
C12	C15	1.522243
C13	C17	1.497866
C15	H30	1.091743
C15	H29	1.090444
C15	H28	1.088673
C17	H32	1.090092
C17	H33	1.091588
C17	H31	1.086567
C18	H35	1.091417
C18	H36	1.089758
C18	C21	1.522739
C19	H38	1.085457
C19	H39	1.089284
C19	H37	1.092097
C20	H42	1.085856
C20	H40	1.089092
C20	H41	1.093555
C21	H43	1.089495
C21	H44	1.090911
C21	H45	1.090491

Total SCF energy

	Value	Units
Total Energy	-1352.83398403	Eh
Nuclear Repulsion	2109.54027333	Eh
Electronic Energy	-3462.37425736	Eh
One Electron Energy	-6043.05781222	Eh
Two Electron Energy	2580.68355486	Eh
Potential Energy	-2700.56950546	Eh
Kinetic Energy	1347.73552143	Eh
Virial Ratio	2.00378298
Dispersion correction	-0.025086020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.85165	-4.27822	-0.42657
y	1.34611	-0.15703	1.18909
z	-9.36089	8.45821	-0.90268
μ [Debye]			3.94652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.83398403	Eh
Final Single Point Energy	-1352.85907005
Nuclear Repulsion	2109.54027333	Eh
Dispersion correction	-0.025086020	Eh

Report data

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