Tebufenpyrad_CONF89_gas

Title:	Tebufenpyrad_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345516
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_CONF89_gas
Cl	-1.664270	-1.698869	-1.077112
O	-1.284388	2.656270	0.503224
N	-0.671530	1.361007	-1.246333
N	-3.566591	0.995009	0.913867
N	-4.371394	-0.032807	1.118482
C	5.097242	-0.853995	0.672501
C	3.942356	-0.074649	0.053245
C	4.567409	-1.714361	1.827406
C	6.146911	0.129912	1.205337
C	5.777982	-1.780127	-0.335589
C	3.600691	-0.166157	-1.290619
C	3.173197	0.778061	0.849357
C	1.762197	1.376857	-1.010488
C	2.529415	0.548250	-1.812972
C	2.104865	1.487748	0.334815
C	0.547799	2.081548	-1.555585
C	-2.503774	0.676765	0.136597
C	-3.852837	-1.066136	0.481764
C	-1.433155	1.655318	-0.173316
C	-2.675756	-0.664833	-0.158301
C	-4.494429	-2.410725	0.483921
C	-3.901902	2.261794	1.530605
C	-5.184259	-2.743314	-0.837558
H	5.378384	-2.289694	2.278575
H	4.118162	-1.111761	2.617192
H	3.809853	-2.417728	1.478950
H	6.981587	-0.409236	1.658344
H	6.545398	0.751627	0.402406
H	5.736395	0.796048	1.964923
H	6.217161	-1.228334	-1.168385
H	6.587215	-2.326095	0.151569
H	5.087288	-2.520065	-0.743981
H	4.164283	-0.803985	-1.957334
H	3.408000	0.891618	1.900747
H	2.292887	0.449289	-2.866751
H	1.523955	2.131645	0.984086
H	0.458743	3.086614	-1.147486
H	0.620800	2.180606	-2.640424
H	-0.796280	0.472728	-1.702642
H	-3.741107	-3.170578	0.705657
H	-5.218531	-2.440098	1.298909
H	-3.204935	2.507125	2.327232
H	-3.891494	3.066953	0.801481
H	-4.902189	2.149915	1.936566
H	-5.959425	-2.012728	-1.066858
H	-5.652399	-3.726529	-0.792151
H	-4.476509	-2.751608	-1.666069

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	1.713636
O2	C19	1.217269
N3	H39	1.006390
N3	C16	1.449682
N3	C19	1.348353
N4	C22	1.448290
N4	C17	1.354625
N4	N5	1.321356
N5	C18	1.319879
C6	C8	1.534522
C6	C10	1.528847
C6	C9	1.534207
C6	C7	1.524670
C7	C11	1.389633
C7	C12	1.397324
C8	H24	1.091898
C8	H25	1.090280
C8	H26	1.090889
C9	H28	1.090880
C9	H29	1.090519
C9	H27	1.092053
C10	H30	1.091285
C10	H31	1.090991
C10	H32	1.091490
C11	C14	1.389555
C11	H33	1.081189
C12	H34	1.083258
C12	C15	1.381934
C13	C15	1.392680
C13	C14	1.385350
C13	C16	1.506148
C14	H35	1.084522
C15	H36	1.083334
C16	H38	1.091795
C16	H37	1.088409
C17	C19	1.483185
C17	C20	1.384351
C18	C20	1.398659
C18	C21	1.489820
C21	H41	1.090592
C21	H40	1.092720
C21	C23	1.527347
C22	H43	1.086283
C22	H44	1.085309
C22	H42	1.086538
C23	H47	1.089683
C23	H45	1.089595
C23	H46	1.089921

Total SCF energy

	Value	Units
Total Energy	-1400.16237483	Eh
Nuclear Repulsion	2047.76978923	Eh
Electronic Energy	-3447.93216406	Eh
One Electron Energy	-5979.84291349	Eh
Two Electron Energy	2531.91074944	Eh
Potential Energy	-2795.45017716	Eh
Kinetic Energy	1395.28780233	Eh
Virial Ratio	2.00349360
Dispersion correction	-0.022225659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.21097	-24.79405	0.41692
y	-5.86993	5.45906	-0.41088
z	6.52248	-7.01149	-0.48901
μ [Debye]			1.93874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16237483	Eh
Final Single Point Energy	-1400.18460049
Nuclear Repulsion	2047.76978923	Eh
Dispersion correction	-0.022225659	Eh

Report data

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