Buprofezin_CONF13_water

Title:	Buprofezin_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344367
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_CONF13_water
S	0.677569	-1.624087	-0.695800
O	-1.294037	2.106598	0.241361
N	0.632508	1.066192	-0.408156
N	-1.425426	-0.007209	-0.559144
N	2.511961	0.030508	0.408121
C	1.314257	2.376118	-0.544552
C	3.535949	-0.989544	0.601309
C	1.398009	-0.090651	-0.157283
C	-0.738475	1.112641	-0.196366
C	-0.793975	-0.922123	-1.469970
C	2.427377	2.318349	-1.579710
C	1.775674	2.999062	0.765389
C	4.585348	-0.354443	1.514344
C	3.031498	-2.268474	1.278843
C	4.185069	-1.316486	-0.744018
C	-2.762942	-0.199401	-0.136807
C	-3.083345	-0.146414	1.216432
C	-3.754970	-0.465730	-1.072943
C	-4.393088	-0.346418	1.623429
C	-5.060202	-0.687059	-0.655617
C	-5.385495	-0.621252	0.691317
H	0.545259	3.025379	-0.962394
H	-1.459889	-1.752435	-1.691032
H	-0.530309	-0.436587	-2.409512
H	2.732265	3.338335	-1.816381
H	3.306428	1.783204	-1.227028
H	2.087007	1.854746	-2.506242
H	0.993488	2.973963	1.523474
H	2.026590	4.046381	0.590386
H	2.657431	2.503952	1.164405
H	4.966222	0.574216	1.086449
H	5.429456	-1.029326	1.661670
H	4.166668	-0.126078	2.496224
H	2.402139	-2.043144	2.141203
H	3.884848	-2.845975	1.637822
H	2.473655	-2.924202	0.611474
H	3.474717	-1.754428	-1.446738
H	4.997879	-2.031373	-0.606833
H	4.604081	-0.418856	-1.201722
H	-2.312056	0.039056	1.952858
H	-3.513422	-0.497425	-2.128212
H	-4.635063	-0.300960	2.677063
H	-5.825107	-0.899072	-1.390797
H	-6.404686	-0.786024	1.014606

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	C8	1.777768
S1	C10	1.804864
O2	C9	1.219920
N3	C8	1.409686
N3	C6	1.483001
N3	C9	1.388023
N4	C16	1.415717
N4	C9	1.362928
N4	C10	1.437151
N5	C8	1.255090
N5	C7	1.458211
C6	H22	1.089720
C6	C11	1.521159
C6	C12	1.522140
C7	C13	1.529125
C7	C15	1.529102
C7	C14	1.532705
C10	H23	1.087073
C10	H24	1.089956
C11	H27	1.090523
C11	H25	1.090569
C11	H26	1.087886
C12	H29	1.091083
C12	H30	1.087126
C12	H28	1.089559
C13	H33	1.091573
C13	H31	1.091131
C13	H32	1.090729
C14	H36	1.089288
C14	H35	1.091137
C14	H34	1.091115
C15	H39	1.091239
C15	H38	1.091120
C15	H37	1.090967
C16	C17	1.391661
C16	C18	1.389749
C17	H40	1.082409
C17	C19	1.386028
C18	C20	1.388084
C18	H41	1.083025
C19	H42	1.082018
C19	C21	1.388970
C20	C21	1.387219
C20	H43	1.081905
C21	H44	1.081858

Solvation input


CPCM Dielectric	-0.03079117Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.33477625	Eh
Nuclear Repulsion	1923.13145357	Eh
Electronic Energy	-3184.46622982	Eh
One Electron Energy	-5544.05125872	Eh
Two Electron Energy	2359.58502890	Eh
Potential Energy	-2518.06254636	Eh
Kinetic Energy	1256.72777012	Eh
Virial Ratio	2.00366587
Dispersion correction	-0.023143686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.95322	-23.87858	0.07464
y	1.95383	-3.56159	-1.60776
z	1.93011	-3.28369	-1.35358
μ [Debye]			5.34542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.33477625	Eh
Final Single Point Energy	-1261.35791993
CPCM Dielectric	-0.03079117	Eh
Nuclear Repulsion	1923.13145357	Eh
Dispersion correction	-0.023143686	Eh

Report data

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