Buprofezin_CONF12_gas

Title:	Buprofezin_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344375
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H23N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Buprofezin_CONF12_gas
S	0.543039	-1.710173	0.374196
O	-1.148327	2.056739	-0.449188
N	0.733760	0.992669	0.318461
N	-1.403193	0.088477	0.617182
N	2.662199	-0.130937	-0.222738
C	1.523632	2.246911	0.306545
C	3.621371	-1.213297	-0.374478
C	1.456568	-0.197354	0.112065
C	-0.647728	1.108557	0.101819
C	-0.768215	-0.951492	1.362609
C	0.960735	3.273150	1.281218
C	1.740736	2.815765	-1.089071
C	3.185949	-2.237525	-1.427685
C	4.910568	-0.546174	-0.859588
C	3.899545	-1.895545	0.968723
C	-2.740823	-0.081988	0.165991
C	-3.000541	-0.878911	-0.940941
C	-3.783421	0.520845	0.852526
C	-4.308573	-1.078261	-1.354223
C	-5.090284	0.320441	0.435399
C	-5.353995	-0.479698	-0.666512
H	2.496235	1.939438	0.685728
H	-0.339044	-0.571159	2.291326
H	-1.492025	-1.724740	1.608266
H	1.684981	4.080983	1.391413
H	0.025785	3.713720	0.944315
H	0.808115	2.837197	2.269421
H	2.147406	2.056240	-1.754352
H	2.466814	3.628779	-1.037906
H	0.821232	3.207319	-1.516604
H	2.912791	-1.740744	-2.359356
H	2.340289	-2.847320	-1.110444
H	4.007547	-2.922082	-1.643958
H	4.748644	-0.044282	-1.814015
H	5.709148	-1.278074	-0.989445
H	5.248103	0.203651	-0.143723
H	4.225716	-1.162739	1.707704
H	4.695053	-2.633869	0.858073
H	3.024013	-2.408514	1.364093
H	-2.176677	-1.334229	-1.475861
H	-3.565698	1.150329	1.704883
H	-4.510554	-1.696355	-2.218739
H	-5.903468	0.794479	0.968488
H	-6.374211	-0.633498	-0.991880

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	C10	1.808852
S1	C8	1.786580
O2	C9	1.205511
N3	C9	1.403165
N3	C6	1.482283
N3	C8	1.407553
N4	C9	1.369996
N4	C10	1.428424
N4	C16	1.421930
N5	C8	1.253017
N5	C7	1.454145
C6	C11	1.523157
C6	H22	1.088244
C6	C12	1.522653
C7	C14	1.530495
C7	C15	1.532003
C7	C13	1.532279
C10	H23	1.091493
C10	H24	1.087272
C11	H25	1.090536
C11	H26	1.087077
C11	H27	1.090822
C12	H29	1.091237
C12	H28	1.088512
C12	H30	1.087008
C13	H33	1.091062
C13	H31	1.090604
C13	H32	1.089786
C14	H36	1.090243
C14	H34	1.090434
C14	H35	1.090995
C15	H37	1.090635
C15	H39	1.089041
C15	H38	1.090962
C16	C17	1.388466
C16	C18	1.386271
C17	C19	1.386178
C17	H40	1.082685
C18	H41	1.081742
C18	C20	1.386379
C19	C21	1.387131
C19	H42	1.081769
C20	H43	1.081741
C20	C21	1.387074
C21	H44	1.081832

Total SCF energy

	Value	Units
Total Energy	-1261.32512970	Eh
Nuclear Repulsion	1921.30914548	Eh
Electronic Energy	-3182.63427518	Eh
One Electron Energy	-5539.93594948	Eh
Two Electron Energy	2357.30167431	Eh
Potential Energy	-2518.10254402	Eh
Kinetic Energy	1256.77741432	Eh
Virial Ratio	2.00361855
Dispersion correction	-0.022739939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.74356	-22.06627	-0.32271
y	2.34476	-3.28123	-0.93647
z	-1.19832	1.94218	0.74386
μ [Debye]			3.14860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.3251297	Eh
Final Single Point Energy	-1261.34786963
Nuclear Repulsion	1921.30914548	Eh
Dispersion correction	-0.022739939	Eh

Report data

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