Tebupirimfos_CONF441_gas

Title:	Tebupirimfos_CONF441_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393129
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_CONF441_gas
S	3.496975	-0.284595	1.693796
P	1.927257	-0.053126	0.638282
O	1.802092	1.246280	-0.270230
O	0.586655	0.087515	1.536582
O	1.587222	-1.212968	-0.412931
N	-2.626831	-1.104324	0.419623
N	-2.509304	1.212445	0.043775
C	-4.559052	-0.001135	-0.543998
C	-5.492174	-0.434593	0.594640
C	-4.621962	-1.038024	-1.671247
C	-5.000756	1.358341	-1.077187
C	-3.143128	0.049180	-0.001025
C	2.836266	1.567566	-1.230852
C	-0.664408	0.080333	0.980898
C	-1.401661	-1.090340	0.903550
C	-1.278216	1.233215	0.530752
C	2.181122	1.685693	-2.589988
C	3.524270	2.835099	-0.772004
C	2.064398	-2.557686	-0.268708
C	3.294849	-2.780913	-1.115654
H	-5.205864	-1.407478	0.993131
H	-6.519412	-0.505775	0.232454
H	-5.479661	0.285576	1.414749
H	-3.964719	-0.765624	-2.499059
H	-4.331647	-2.027052	-1.319713
H	-5.638149	-1.101442	-2.064350
H	-4.363386	1.701743	-1.891948
H	-4.982462	2.125075	-0.303783
H	-6.021447	1.286478	-1.457198
H	3.573760	0.757093	-1.253952
H	-0.988341	-2.031248	1.254675
H	-0.769852	2.190499	0.569340
H	1.433121	2.479478	-2.598280
H	2.930454	1.921915	-3.345704
H	1.695706	0.752683	-2.874849
H	4.307316	3.112377	-1.477971
H	3.984649	2.693371	0.205113
H	2.818536	3.664186	-0.708097
H	2.278115	-2.779134	0.779553
H	1.242092	-3.198782	-0.588364
H	3.603682	-3.824596	-1.050339
H	3.101461	-2.553714	-2.163824
H	4.122897	-2.164748	-0.766634

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	1.905703
P2	O4	1.619857
P2	O5	1.601845
P2	O3	1.590445
O3	C13	1.447596
O4	C14	1.368939
O5	C19	1.434142
N6	C15	1.317354
N6	C12	1.331945
N7	C16	1.324068
N7	C12	1.325491
C8	C12	1.517298
C8	C11	1.525637
C8	C10	1.532901
C8	C9	1.534633
C9	H21	1.089621
C9	H22	1.091542
C9	H23	1.091503
C10	H24	1.091532
C10	H25	1.089052
C10	H26	1.091416
C11	H28	1.089206
C11	H29	1.091505
C11	H27	1.089955
C13	C18	1.513450
C13	C17	1.513413
C13	H30	1.096037
C14	C16	1.381495
C14	C15	1.385641
C15	H31	1.086016
C16	H32	1.084581
C17	H35	1.089625
C17	H34	1.090140
C17	H33	1.090719
C18	H37	1.089400
C18	H38	1.090656
C18	H36	1.090153
C19	H39	1.092504
C19	C20	1.510350
C19	H40	1.090583
C20	H43	1.089559
C20	H41	1.090375
C20	H42	1.089807

Total SCF energy

	Value	Units
Total Energy	-1584.17566882	Eh
Nuclear Repulsion	2010.74830567	Eh
Electronic Energy	-3594.92397449	Eh
One Electron Energy	-6169.86964640	Eh
Two Electron Energy	2574.94567190	Eh
Potential Energy	-3163.13796605	Eh
Kinetic Energy	1578.96229724	Eh
Virial Ratio	2.00330177
Dispersion correction	-0.021260653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.34262	14.70160	0.35898
y	0.35899	-0.66381	-0.30482
z	-20.09195	18.94282	-1.14913
μ [Debye]			3.15663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17566882	Eh
Final Single Point Energy	-1584.19692947
Nuclear Repulsion	2010.74830567	Eh
Dispersion correction	-0.021260653	Eh

Report data

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