Buprofezin_0c

Title:	Buprofezin_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285434
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H24N3OS
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
Buprofezin_0c
C	-1.517278	2.947849	1.123254
C	-1.255844	2.349014	-0.255088
C	-0.467423	3.283075	-1.162613
N	-0.607306	1.000358	-0.198713
C	0.819836	0.983399	0.096784
O	1.295072	1.860264	0.758524
N	1.490616	-0.064579	-0.435898
C	0.795760	-0.984391	-1.287728
S	-0.650133	-1.658017	-0.431277
C	-1.362773	-0.112499	-0.105401
N	-2.630543	-0.023027	0.232496
C	-3.747044	-1.023826	0.197891
C	-3.465493	-2.180480	1.154697
C	-4.965008	-0.240358	0.685673
C	-3.978269	-1.502145	-1.233478
C	2.861409	-0.310930	-0.078175
C	3.193336	-0.588916	1.237908
C	4.514269	-0.850986	1.560583
C	5.488195	-0.845668	0.572486
C	5.145012	-0.568961	-0.741915
C	3.827461	-0.292031	-1.071319
H	-2.133885	3.839542	1.013998
H	-0.582055	3.225664	1.601944
H	-2.039169	2.262632	1.795358
H	-2.205061	2.157980	-0.760145
H	0.468087	3.597742	-0.708077
H	-1.070418	4.170804	-1.349280
H	-0.260117	2.814633	-2.125169
H	1.440017	-1.828278	-1.517927
H	0.458062	-0.522899	-2.215950
H	-3.231830	-1.815457	2.154904
H	-2.650427	-2.818578	0.817077
H	-4.354330	-2.806719	1.223037
H	-4.820112	0.125140	1.704204
H	-5.839638	-0.887530	0.688324
H	-5.180864	0.605774	0.030497
H	-3.134162	-2.065591	-1.626063
H	-4.177402	-0.660577	-1.897332
H	-4.847434	-2.158588	-1.251318
H	2.427236	-0.589219	2.002185
H	4.782561	-1.063681	2.586773
H	6.518328	-1.054462	0.828833
H	5.904523	-0.556031	-1.512129
H	3.555252	-0.050990	-2.091650
H	-2.914964	0.881032	0.575111

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.525378
C1	H24	1.092528
C1	H22	1.089613
C1	H23	1.086723
C2	C3	1.522393
C2	N4	1.497549
C2	H25	1.092057
C3	H28	1.090380
C3	H27	1.089271
C3	H26	1.086645
N4	C5	1.457512
N4	C10	1.348291
C5	N7	1.353497
C5	O6	1.196930
N7	C16	1.437960
N7	C8	1.433350
C8	S9	1.810494
C8	H30	1.090234
C8	H29	1.086372
S9	C10	1.732823
C10	N11	1.315074
N11	C12	1.499790
N11	H45	1.007771
C12	C14	1.528133
C12	C13	1.527284
C12	C15	1.526785
C13	H31	1.090071
C13	H33	1.089439
C13	H32	1.088802
C14	H34	1.091783
C14	H36	1.091691
C14	H35	1.088033
C15	H38	1.090226
C15	H39	1.089350
C15	H37	1.088169
C16	C21	1.385622
C16	C17	1.385470
C17	C18	1.384797
C17	H40	1.082141
C18	C19	1.387406
C18	H41	1.081797
C19	C20	1.386359
C19	H42	1.081888
C20	C21	1.386051
C20	H43	1.081783
C21	H44	1.083178

Total SCF energy

	Value	Units
Total Energy	-1261.72138876	Eh
Nuclear Repulsion	1922.30118220	Eh
Electronic Energy	-3184.02257096	Eh
One Electron Energy	-5519.72181612	Eh
Two Electron Energy	2335.69924516	Eh
Potential Energy	-2518.06214162	Eh
Kinetic Energy	1256.34075286	Eh
Virial Ratio	2.00428278
Dispersion correction	-0.023377518	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.00090	21.70910	-2.29181
y	4.95498	-5.44085	-0.48588
z	-0.08083	-0.63699	-0.71782
μ [Debye]			6.22804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.72138876	Eh
Nuclear Repulsion	1922.3011822	Eh
Zero point vibrational energy	0.38850701	Eh
Dispersion correction	-0.023377518	Eh

Report data

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