Cyantraniliprole_CONF75_gas

Title:	Cyantraniliprole_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348079
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14BrClN6O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Cyantraniliprole_CONF75_gas
Br	4.605349	1.884370	0.732774
Cl	1.340933	0.035910	4.449329
O	-1.572316	0.917021	0.848549
O	-1.111849	-2.178192	-3.984416
N	-0.898485	0.840132	-1.330005
N	1.206551	0.140246	1.401720
N	2.505441	0.326385	1.630549
N	-0.317090	-1.939599	-1.892678
N	-0.159628	-1.711771	1.235708
N	-6.917922	-0.787989	-3.939765
C	-2.156287	0.511957	-1.881513
C	-3.228170	1.401206	-1.741022
C	-2.296926	-0.684145	-2.595797
C	0.738697	0.920499	0.394591
C	-4.454475	1.034452	-2.273924
C	-0.697550	0.903765	0.018655
C	-3.523470	-0.997584	-3.161980
C	-4.611038	-0.157559	-2.972594
C	-3.084429	2.733168	-1.070712
C	-1.185790	-1.663064	-2.888262
C	1.798106	1.670525	-0.041079
C	0.512303	-0.907275	2.035104
C	2.863500	1.252506	0.780968
C	0.527867	-1.059566	3.418967
C	-0.182763	-2.119818	3.958746
C	-5.886979	-0.505321	-3.512623
C	-0.858325	-2.707350	1.756819
C	-0.890553	-2.958920	3.117315
C	0.722365	-2.924665	-2.078755
H	-0.088865	0.599340	-1.881536
H	-5.300778	1.700146	-2.164098
H	-3.627688	-1.902856	-3.743666
H	-2.105781	3.174181	-1.257050
H	-3.837433	3.428101	-1.439236
H	-3.205163	2.647203	0.008559
H	1.805175	2.436415	-0.797713
H	-0.501005	-1.656304	-0.940350
H	-0.193886	-2.266651	5.029979
H	-1.406543	-3.328287	1.059453
H	-1.461762	-3.787070	3.510977
H	1.355659	-2.920631	-1.194739
H	1.335158	-2.687720	-2.947029
H	0.319739	-3.929730	-2.220006

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C23	1.853541
Cl2	C24	1.709617
O3	C16	1.205867
O4	C20	1.213416
N5	C11	1.412064
N5	C16	1.365030
N5	H30	1.008787
N6	C22	1.407287
N6	N7	1.331963
N6	C14	1.357200
N7	C23	1.306788
N8	H37	1.010450
N8	C29	1.444107
N8	C20	1.349925
N9	C27	1.323220
N9	C22	1.318233
N10	C26	1.151171
C11	C12	1.399798
C11	C13	1.400229
C12	C15	1.386476
C12	C19	1.498032
C13	C20	1.509451
C13	C17	1.386801
C14	C21	1.369195
C14	C16	1.484727
C15	C18	1.390519
C15	H31	1.082330
C17	C18	1.387196
C17	H32	1.081082
C18	C26	1.428494
C19	H33	1.089480
C19	H35	1.089400
C19	H34	1.088925
C21	H36	1.076630
C21	C23	1.409101
C22	C24	1.392304
C24	C25	1.385818
C25	H38	1.081307
C25	C28	1.383136
C27	H39	1.082786
C27	C28	1.383935
C28	H40	1.080316
C29	H42	1.088833
C29	H41	1.087457
C29	H43	1.091886

Total SCF energy

	Value	Units
Total Energy	-4245.92906513	Eh
Nuclear Repulsion	3349.64382379	Eh
Electronic Energy	-7595.57288892	Eh
One Electron Energy	-12529.67829036	Eh
Two Electron Energy	4934.10540143	Eh
Potential Energy	-8482.71153271	Eh
Kinetic Energy	4236.78246758	Eh
Virial Ratio	2.00215885
Dispersion correction	-0.026457266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.38628	61.63794	1.25166
y	-25.57126	25.52154	-0.04972
z	-21.32241	23.27012	1.94770
μ [Debye]			5.88615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4245.92906513	Eh
Final Single Point Energy	-4245.9555224
Nuclear Repulsion	3349.64382379	Eh
Dispersion correction	-0.026457266	Eh

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