Tebupirimfos_CONF192_gas

Title:	Tebupirimfos_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393194
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_CONF192_gas
S	1.524778	0.623755	1.831226
P	1.774824	-0.002217	0.038895
O	3.048159	0.512522	-0.756604
O	0.604978	0.398284	-1.015107
O	1.843885	-1.577131	-0.178674
N	-2.655594	-1.143713	-0.878719
N	-2.731971	0.907523	0.266836
C	-4.757490	-0.422136	0.157558
C	-4.861152	-0.593866	1.679196
C	-5.320530	-1.659373	-0.536180
C	-5.559104	0.812724	-0.268499
C	-3.294221	-0.212029	-0.184870
C	3.474322	1.894289	-0.688123
C	-0.711551	0.182914	-0.707990
C	-1.371301	-0.951417	-1.137485
C	-1.454180	1.106183	0.012584
C	4.654569	1.994199	0.254943
C	3.797450	2.330860	-2.100680
C	2.388306	-2.454330	0.817205
C	3.892208	-2.343015	0.926277
H	-5.902719	-0.739028	1.971946
H	-4.480950	0.283141	2.202447
H	-4.296620	-1.463691	2.019646
H	-6.373236	-1.777615	-0.273325
H	-5.253456	-1.580947	-1.621325
H	-4.795275	-2.566890	-0.241888
H	-5.507606	0.967553	-1.347774
H	-5.193191	1.714220	0.220359
H	-6.610231	0.684568	-0.003713
H	2.654917	2.506692	-0.297054
H	-0.852813	-1.715969	-1.707018
H	-1.000151	2.018156	0.385314
H	4.376321	1.683520	1.261395
H	5.483992	1.375271	-0.089335
H	5.002717	3.026119	0.307510
H	4.606701	1.732728	-2.520679
H	4.114340	3.373837	-2.102704
H	2.928671	2.240480	-2.751599
H	1.913773	-2.248236	1.779383
H	2.092088	-3.453028	0.499750
H	4.374030	-2.482751	-0.040450
H	4.194970	-1.376493	1.329155
H	4.263572	-3.111507	1.604640

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	1.914893
P2	O4	1.624765
P2	O5	1.591370
P2	O3	1.587185
O3	C13	1.447613
O4	C14	1.368924
O5	C19	1.434450
N6	C15	1.324140
N6	C12	1.325634
N7	C16	1.317900
N7	C12	1.331751
C8	C12	1.517418
C8	C11	1.532641
C8	C9	1.534803
C8	C10	1.526120
C9	H21	1.091621
C9	H23	1.091420
C9	H22	1.089719
C10	H24	1.091450
C10	H25	1.090041
C10	H26	1.089077
C11	H27	1.091540
C11	H29	1.091514
C11	H28	1.088839
C13	H30	1.095170
C13	C18	1.513381
C13	C17	1.514047
C14	C16	1.386777
C14	C15	1.380740
C15	H31	1.085236
C16	H32	1.084788
C17	H35	1.090334
C17	H33	1.089444
C17	H34	1.090661
C18	H37	1.090057
C18	H36	1.090435
C18	H38	1.089331
C19	H39	1.092448
C19	C20	1.511955
C19	H40	1.089000
C20	H42	1.090018
C20	H43	1.090260
C20	H41	1.089146

Total SCF energy

	Value	Units
Total Energy	-1584.17805015	Eh
Nuclear Repulsion	1999.04391923	Eh
Electronic Energy	-3583.22196938	Eh
One Electron Energy	-6146.77380342	Eh
Two Electron Energy	2563.55183404	Eh
Potential Energy	-3163.14525911	Eh
Kinetic Energy	1578.96720896	Eh
Virial Ratio	2.00330016
Dispersion correction	-0.020658979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.73605	6.99964	1.26359
y	-0.96278	0.87777	-0.08502
z	0.46785	-0.82818	-0.36033
μ [Debye]			3.34681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17805015	Eh
Final Single Point Energy	-1584.19870913
Nuclear Repulsion	1999.04391923	Eh
Dispersion correction	-0.020658979	Eh

Report data

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