Tebupirimfos_CONF213_gas

Title:	Tebupirimfos_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393185
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF213_gas
S	2.054989	-0.206932	1.904975
P	1.976577	0.146827	0.024017
O	3.183388	0.935518	-0.635477
O	0.742905	1.094652	-0.464471
O	1.818232	-1.107658	-0.942250
N	-2.454422	-0.373326	-1.243728
N	-2.474198	0.329343	0.999422
C	-4.449879	-0.787767	0.071100
C	-5.337815	-0.143548	-0.999539
C	-5.035442	-0.512274	1.453231
C	-4.386023	-2.302332	-0.166707
C	-3.042288	-0.235639	-0.055999
C	3.999063	1.875187	0.102042
C	-0.540231	0.646403	-0.313235
C	-1.216660	0.061459	-1.372318
C	-1.230549	0.768493	0.878036
C	5.200397	2.166551	-0.771476
C	3.211545	3.124125	0.447628
C	1.775420	-2.468297	-0.486860
C	0.359696	-2.912560	-0.203319
H	-6.349516	-0.548873	-0.940022
H	-4.954742	-0.332201	-2.001391
H	-5.406646	0.936806	-0.860507
H	-4.444792	-0.970762	2.245513
H	-5.090550	0.555311	1.664818
H	-6.046994	-0.918702	1.508314
H	-5.385157	-2.737058	-0.101293
H	-3.761812	-2.794915	0.581364
H	-3.981020	-2.531816	-1.151826
H	4.322945	1.384652	1.025108
H	-0.738036	-0.051615	-2.340063
H	-0.770096	1.223806	1.748138
H	4.905950	2.663723	-1.696429
H	5.887862	2.824197	-0.240036
H	5.738070	1.253992	-1.026448
H	2.813505	3.601376	-0.448245
H	3.863190	3.838282	0.951531
H	2.384861	2.908058	1.124056
H	2.218197	-3.052936	-1.292773
H	2.399741	-2.585221	0.400993
H	-0.282983	-2.798690	-1.075811
H	0.360609	-3.966805	0.076322
H	-0.073444	-2.350964	0.624803

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	P2	1.915541
P2	O4	1.630625
P2	O5	1.591376
P2	O3	1.585358
O3	C13	1.446457
O4	C14	1.367566
O5	C19	1.435462
N6	C12	1.332383
N6	C15	1.318191
N7	C12	1.325083
N7	C16	1.324481
C8	C10	1.526128
C8	C11	1.534450
C8	C12	1.517337
C8	C9	1.532878
C9	H22	1.089056
C9	H23	1.091436
C9	H21	1.091499
C10	H24	1.089399
C10	H26	1.091538
C10	H25	1.089745
C11	H29	1.089564
C11	H27	1.091574
C11	H28	1.091736
C13	H30	1.094338
C13	C18	1.516397
C13	C17	1.513648
C14	C15	1.386136
C14	C16	1.382234
C15	H31	1.085540
C16	H32	1.084622
C17	H34	1.089741
C17	H35	1.089434
C17	H33	1.090604
C18	H37	1.090220
C18	H38	1.089792
C18	H36	1.090318
C19	C20	1.510642
C19	H39	1.089656
C19	H40	1.091664
C20	H41	1.089608
C20	H43	1.090315
C20	H42	1.090703

Total SCF energy

	Value	Units
Total Energy	-1584.17684730	Eh
Nuclear Repulsion	2028.85425356	Eh
Electronic Energy	-3613.03110086	Eh
One Electron Energy	-6206.30324428	Eh
Two Electron Energy	2593.27214342	Eh
Potential Energy	-3163.13912182	Eh
Kinetic Energy	1578.96227453	Eh
Virial Ratio	2.00330253
Dispersion correction	-0.022172474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.98167	14.79249	0.81082
y	-4.21679	4.18929	-0.02750
z	-1.74193	1.27560	-0.46633
μ [Debye]			2.37852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1768473	Eh
Final Single Point Energy	-1584.19901977
Nuclear Repulsion	2028.85425356	Eh
Dispersion correction	-0.022172474	Eh

Report data

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