Tebufenpyrad_CONF81_water

Title:	Tebufenpyrad_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345470
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Tebufenpyrad_CONF81_water
Cl	-1.640936	-1.480685	1.340337
O	-1.025815	2.099170	-1.328257
N	-0.671965	1.655364	0.860963
N	-3.658550	0.893604	-0.920063
N	-4.556843	-0.070214	-0.779233
C	5.141256	-0.997448	-0.554294
C	3.953486	-0.112674	-0.193450
C	4.775590	-2.467921	-0.317148
C	6.334196	-0.622425	0.334968
C	5.560635	-0.837472	-2.015125
C	3.390248	0.798043	-1.082924
C	3.396109	-0.184749	1.087260
C	1.769328	1.520914	0.558617
C	2.317029	1.602507	-0.713758
C	2.325789	0.611666	1.455995
C	0.591061	2.366145	0.963070
C	-2.520006	0.634267	-0.242275
C	-4.015283	-0.997770	-0.007313
C	-1.337324	1.524405	-0.289671
C	-2.728367	-0.590042	0.362050
C	-4.722904	-2.260314	0.340689
C	-3.986740	2.059882	-1.714103
C	-4.249342	-3.447709	-0.493810
H	4.530122	-2.667208	0.726963
H	3.918346	-2.766506	-0.923998
H	5.613947	-3.114992	-0.583406
H	6.624164	0.420117	0.189086
H	6.112953	-0.762531	1.394373
H	7.199146	-1.244392	0.094197
H	4.756560	-1.102270	-2.704741
H	5.879437	0.181112	-2.244115
H	6.403733	-1.496238	-2.229020
H	3.782468	0.899078	-2.085780
H	3.806861	-0.870932	1.818168
H	1.911476	2.305778	-1.431277
H	1.922786	0.531999	2.459412
H	0.691358	2.682494	2.000310
H	0.539399	3.271546	0.359986
H	-0.961443	1.118728	1.664475
H	-4.579763	-2.477685	1.401593
H	-5.793919	-2.112041	0.194387
H	-3.545399	1.998869	-2.706609
H	-5.067396	2.100870	-1.808216
H	-3.647769	2.966783	-1.221718
H	-4.402106	-3.265892	-1.557912
H	-4.802447	-4.348061	-0.225850
H	-3.189633	-3.651467	-0.337302

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.712541
O2	C19	1.227214
N3	C16	1.452883
N3	C19	1.335594
N3	H39	1.008666
N4	C17	1.350161
N4	C22	1.448590
N4	N5	1.325032
N5	C18	1.322690
C6	C9	1.534449
C6	C8	1.533702
C6	C10	1.528234
C6	C7	1.524412
C7	C12	1.398600
C7	C11	1.392051
C8	H24	1.090934
C8	H25	1.091919
C8	H26	1.091987
C9	H27	1.091905
C9	H28	1.091291
C9	H29	1.092223
C10	H32	1.091118
C10	H30	1.091890
C10	H31	1.091597
C11	H33	1.081557
C11	C14	1.391131
C12	C15	1.384134
C12	H34	1.083416
C13	C15	1.393437
C13	C14	1.387650
C13	C16	1.505427
C14	H35	1.083465
C15	H36	1.084253
C16	H37	1.089038
C16	H38	1.089096
C17	C19	1.480989
C17	C20	1.381143
C18	C20	1.399580
C18	C21	1.488573
C21	H40	1.092363
C21	H41	1.091083
C21	C23	1.526616
C22	H44	1.086192
C22	H43	1.085520
C22	H42	1.087921
C23	H45	1.090279
C23	H47	1.090411
C23	H46	1.090120

Solvation input


CPCM Dielectric	-0.03216331Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.17513836	Eh
Nuclear Repulsion	2048.32209119	Eh
Electronic Energy	-3448.49722955	Eh
One Electron Energy	-5981.80882540	Eh
Two Electron Energy	2533.31159585	Eh
Potential Energy	-2795.40674583	Eh
Kinetic Energy	1395.23160747	Eh
Virial Ratio	2.00354316
Dispersion correction	-0.022499446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.79701	-26.37068	0.42632
y	-7.87135	7.90095	0.02960
z	-7.60328	9.14694	1.54365
μ [Debye]			4.07124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17513836	Eh
Final Single Point Energy	-1400.19763781
CPCM Dielectric	-0.03216331	Eh
Nuclear Repulsion	2048.32209119	Eh
Dispersion correction	-0.022499446	Eh

Report data

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