tolfenpyrad_CONF540_gas

Title:	tolfenpyrad_CONF540_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/221296
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22ClN3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

49
tolfenpyrad_CONF540_gas
Cl	4.693964	1.341921	-0.693552
O	-3.978083	1.259159	-1.486988
O	1.430039	-0.250322	2.244046
N	3.285260	-1.897476	0.845077
N	1.901967	1.466172	0.857166
N	4.320353	-2.399225	0.195643
C	3.175776	-0.555899	0.692020
C	4.929872	-1.393012	-0.403291
C	4.241163	-0.209087	-0.121354
C	0.819216	2.308630	1.324093
C	6.171785	-1.575409	-1.204957
C	-0.481870	2.034257	0.616806
C	2.089385	0.221042	1.335711
C	2.438339	-2.807619	1.588193
C	-1.423428	1.163648	1.148236
C	-0.754164	2.620804	-0.615736
C	7.427977	-1.175485	-0.433992
C	-2.850818	1.465892	-0.756136
C	-2.605582	0.879622	0.478979
C	-1.920035	2.343087	-1.303739
C	-4.881832	0.311109	-1.088544
C	-6.795720	-1.588130	-0.356427
C	-6.104126	0.721523	-0.583418
C	-4.605199	-1.039703	-1.234786
C	-7.051158	-0.226623	-0.228568
C	-5.559498	-1.974579	-0.866525
C	-7.814222	-2.606988	0.064793
H	1.124199	3.344738	1.167158
H	0.711364	2.169753	2.398978
H	6.236402	-2.622148	-1.504523
H	6.101855	-0.988324	-2.123669
H	2.394148	1.756972	0.030330
H	2.785694	-3.808309	1.351470
H	1.397841	-2.702450	1.294352
H	2.516490	-2.633193	2.657595
H	-1.232076	0.689541	2.102205
H	-0.043742	3.314919	-1.051088
H	7.535070	-1.773901	0.470327
H	8.320346	-1.322648	-1.042349
H	7.396437	-0.126858	-0.139277
H	-3.323039	0.205834	0.927460
H	-2.122725	2.805393	-2.260951
H	-3.652605	-1.357415	-1.639452
H	-8.007964	0.104118	0.157423
H	-5.337664	-3.028100	-0.987078
H	-7.754198	-2.804737	1.136817
H	-7.668650	-3.556771	-0.448453
H	-8.829371	-2.270683	-0.145032
H	-6.314256	1.778139	-0.480536

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	C9	1.714079
O2	C21	1.369058
O2	C18	1.359268
O3	C13	1.217372
N4	C14	1.448398
N4	C7	1.354711
N4	N6	1.320960
N5	C10	1.449174
N5	C13	1.347026
N5	H32	1.005219
N6	C8	1.320114
C7	C13	1.482640
C7	C9	1.384523
C8	C11	1.489391
C8	C9	1.398387
C10	C12	1.506108
C10	H28	1.091404
C10	H29	1.089172
C11	C17	1.527202
C11	H31	1.092516
C11	H30	1.090678
C12	C16	1.391884
C12	C15	1.388132
C14	H35	1.086348
C14	H34	1.086296
C14	H33	1.085391
C15	C19	1.387827
C15	H36	1.082335
C16	C20	1.381930
C16	H37	1.084448
C17	H39	1.089990
C17	H40	1.089711
C17	H38	1.089662
C18	C20	1.391293
C18	C19	1.389015
C19	H41	1.081605
C20	H42	1.082158
C21	C24	1.386581
C21	C23	1.384772
C22	C27	1.500948
C22	C26	1.392044
C22	C25	1.391150
C23	C25	1.386279
C23	H49	1.082209
C24	C26	1.385747
C24	H43	1.082650
C25	H44	1.083447
C26	H45	1.083351
C27	H46	1.091761
C27	H48	1.089796
C27	H47	1.089358

Total SCF energy

	Value	Units
Total Energy	-1588.49745352	Eh
Nuclear Repulsion	2426.36889175	Eh
Electronic Energy	-4014.86634526	Eh
One Electron Energy	-6990.34622411	Eh
Two Electron Energy	2975.47987885	Eh
Potential Energy	-3171.47964753	Eh
Kinetic Energy	1582.98219402	Eh
Virial Ratio	2.00348409
Dispersion correction	-0.022293240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.17413	12.69538	-0.47875
y	-13.74088	13.76331	0.02243
z	3.08197	-3.27546	-0.19349
μ [Debye]			1.31374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.49745352	Eh
Nuclear Repulsion	2426.36889175	Eh
Dispersion correction	-0.022293240	Eh

Report data

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