Tebupirimfos_CONF126_gas

Title:	Tebupirimfos_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393216
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_CONF126_gas
S	1.927636	0.141853	1.762402
P	1.976175	0.149461	-0.155852
O	3.181353	0.835022	-0.916310
O	0.727791	0.918852	-0.872525
O	1.931996	-1.273077	-0.869105
N	-2.462524	-0.734616	-1.191853
N	-2.475172	0.575549	0.760761
C	-4.459097	-0.711861	0.232030
C	-5.352654	0.530781	0.324130
C	-4.437416	-1.423153	1.591089
C	-5.009147	-1.659057	-0.830379
C	-3.046020	-0.269070	-0.096702
C	3.881509	2.045395	-0.545803
C	-0.549111	0.513727	-0.597588
C	-1.221071	-0.347503	-1.442154
C	-1.239127	0.963842	0.519030
C	2.946797	3.173657	-0.152865
C	4.928891	1.746122	0.509460
C	1.975282	-2.521702	-0.162332
C	0.588948	-3.004237	0.193217
H	-5.391214	1.063247	-0.627833
H	-4.994283	1.222623	1.085210
H	-6.372787	0.240902	0.581945
H	-4.061950	-0.768132	2.376177
H	-5.445594	-1.739384	1.864758
H	-3.808216	-2.314788	1.563109
H	-4.406318	-2.561900	-0.921110
H	-5.045236	-1.190610	-1.813413
H	-6.024161	-1.957199	-0.562060
H	4.384357	2.320548	-1.474501
H	-0.745680	-0.728717	-2.340198
H	-0.775949	1.648422	1.221242
H	2.200544	3.366426	-0.922348
H	2.437668	2.971144	0.789510
H	3.531030	4.084699	-0.021383
H	5.572434	0.922421	0.202035
H	4.474748	1.492142	1.465911
H	5.558747	2.624418	0.653774
H	2.471958	-3.215096	-0.840494
H	2.590229	-2.423732	0.734256
H	0.655996	-3.985803	0.663577
H	0.104062	-2.329413	0.898334
H	-0.042790	-3.099562	-0.689460

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	1.918883
P2	O4	1.632190
P2	O3	1.581374
P2	O5	1.591947
O3	C13	1.446546
O4	C14	1.367551
O5	C19	1.435432
N6	C12	1.325351
N6	C15	1.324278
N7	C16	1.317958
N7	C12	1.332100
C8	C12	1.516877
C8	C9	1.533325
C8	C10	1.534095
C8	C11	1.525925
C9	H21	1.091440
C9	H22	1.089182
C9	H23	1.091407
C10	H24	1.089215
C10	H25	1.091476
C10	H26	1.091645
C11	H29	1.091392
C11	H27	1.089385
C11	H28	1.089542
C13	H30	1.091350
C13	C17	1.516925
C13	C18	1.516626
C14	C16	1.387646
C14	C15	1.380775
C15	H31	1.085267
C16	H32	1.084567
C17	H35	1.090235
C17	H33	1.089109
C17	H34	1.090089
C18	H36	1.089560
C18	H38	1.090389
C18	H37	1.088830
C19	C20	1.510357
C19	H39	1.089672
C19	H40	1.091617
C20	H43	1.089632
C20	H42	1.089813
C20	H41	1.090507

Total SCF energy

	Value	Units
Total Energy	-1584.17319057	Eh
Nuclear Repulsion	2036.83748445	Eh
Electronic Energy	-3621.01067501	Eh
One Electron Energy	-6222.38154936	Eh
Two Electron Energy	2601.37087435	Eh
Potential Energy	-3163.13866126	Eh
Kinetic Energy	1578.96547069	Eh
Virial Ratio	2.00329818
Dispersion correction	-0.022305466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.21521	15.11256	0.89735
y	-4.13363	4.18226	0.04863
z	3.59445	-3.97078	-0.37633
μ [Debye]			2.47642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17319057	Eh
Final Single Point Energy	-1584.19549603
Nuclear Repulsion	2036.83748445	Eh
Dispersion correction	-0.022305466	Eh

Report data

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