Tebupirimfos_CONF79_gas

Title:	Tebupirimfos_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393112
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_CONF79_gas
S	1.837755	-0.271110	1.948824
P	1.929000	-0.282942	0.036589
O	1.944690	1.126591	-0.700912
O	0.694225	-1.002707	-0.734701
O	3.146656	-1.058637	-0.633342
N	-2.613004	-0.845845	0.699861
N	-2.501302	0.627461	-1.129145
C	-4.621734	0.359730	0.072202
C	-5.098551	1.442487	-0.892091
C	-4.833318	0.828709	1.516128
C	-5.424456	-0.926602	-0.163794
C	-3.152765	0.039784	-0.135606
C	2.559750	2.300760	-0.125104
C	-0.597401	-0.616941	-0.501010
C	-1.347462	-1.170207	0.525605
C	-1.229934	0.304563	-1.311876
C	4.069651	2.162562	-0.105613
C	2.087651	3.473943	-0.956557
C	3.801597	-2.159468	0.011097
C	2.957839	-3.413624	0.028769
H	-4.545801	2.372762	-0.762186
H	-6.154538	1.651461	-0.712635
H	-4.987248	1.140049	-1.932635
H	-4.280320	1.746918	1.721722
H	-5.890882	1.034747	1.689893
H	-4.512065	0.073522	2.231721
H	-6.487594	-0.741352	-0.000545
H	-5.110275	-1.719249	0.514564
H	-5.304759	-1.286745	-1.187237
H	2.191770	2.403018	0.900473
H	-0.909184	-1.890318	1.208422
H	-0.701139	0.782462	-2.130164
H	4.461248	1.963443	-1.103560
H	4.517921	3.087660	0.257287
H	4.393547	1.363451	0.561742
H	2.471873	4.402015	-0.533799
H	0.999998	3.537860	-0.969918
H	2.443042	3.399456	-1.984912
H	4.714649	-2.312078	-0.562863
H	4.082582	-1.870532	1.026763
H	2.088039	-3.301324	0.675778
H	2.617654	-3.681492	-0.970733
H	3.551005	-4.241609	0.418359

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	1.914447
P2	O4	1.624075
P2	O3	1.590892
P2	O5	1.591602
O3	C13	1.445174
O4	C14	1.368110
O5	C19	1.433903
N6	C15	1.318018
N6	C12	1.331798
N7	C16	1.324398
N7	C12	1.325477
C8	C10	1.532851
C8	C9	1.526296
C8	C12	1.517702
C8	C11	1.534505
C9	H22	1.091322
C9	H21	1.089871
C9	H23	1.089307
C10	H25	1.091370
C10	H24	1.091414
C10	H26	1.088845
C11	H28	1.089573
C11	H29	1.091543
C11	H27	1.091435
C13	H30	1.094383
C13	C17	1.516338
C13	C18	1.513456
C14	C16	1.380859
C14	C15	1.386590
C15	H31	1.084844
C16	H32	1.085176
C17	H35	1.090344
C17	H34	1.090160
C17	H33	1.090365
C18	H38	1.090580
C18	H37	1.089611
C18	H36	1.089802
C19	H39	1.089212
C19	C20	1.511670
C19	H40	1.092709
C20	H42	1.089258
C20	H43	1.090498
C20	H41	1.089855

Total SCF energy

	Value	Units
Total Energy	-1584.17832843	Eh
Nuclear Repulsion	2009.16315877	Eh
Electronic Energy	-3593.34148720	Eh
One Electron Energy	-6166.99560152	Eh
Two Electron Energy	2573.65411432	Eh
Potential Energy	-3163.13690534	Eh
Kinetic Energy	1578.95857691	Eh
Virial Ratio	2.00330582
Dispersion correction	-0.020862678	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.37089	12.54975	1.17886
y	7.40733	-7.33396	0.07337
z	-1.55845	1.13991	-0.41854
μ [Debye]			3.18514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17832843	Eh
Final Single Point Energy	-1584.19919111
Nuclear Repulsion	2009.16315877	Eh
Dispersion correction	-0.020862678	Eh

Report data

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