Tebupirimfos_CONF451_gas

Title:	Tebupirimfos_CONF451_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393125
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_CONF451_gas
S	2.031890	0.679938	2.165666
P	1.998965	-0.361649	0.571023
O	1.923985	0.429178	-0.816946
O	0.748083	-1.397913	0.393457
O	3.209974	-1.375098	0.427791
N	-2.515900	-0.086265	1.218006
N	-2.314920	-0.250725	-1.118875
C	-4.380964	0.628129	-0.205224
C	-5.056681	0.917135	1.131783
C	-5.216781	-0.387205	-0.993842
C	-4.264421	1.926503	-1.013681
C	-2.987417	0.061316	-0.011748
C	2.001607	1.868974	-0.934825
C	-0.517359	-0.898134	0.264893
C	-1.287930	-0.560950	1.361747
C	-1.092506	-0.723798	-0.983599
C	2.680032	2.161177	-2.256201
C	0.611965	2.463446	-0.835723
C	3.344341	-2.307622	-0.655050
C	4.784641	-2.754813	-0.713203
H	-4.500026	1.644866	1.721025
H	-5.158545	0.017308	1.737535
H	-6.055919	1.319121	0.955869
H	-6.219972	0.006331	-1.166503
H	-4.767003	-0.606593	-1.961134
H	-5.319977	-1.325831	-0.446740
H	-5.254968	2.350297	-1.188102
H	-3.796514	1.749758	-1.981438
H	-3.674073	2.674117	-0.480863
H	2.613872	2.250653	-0.113453
H	-0.905871	-0.677568	2.370200
H	-0.546083	-0.978236	-1.886471
H	3.671725	1.712439	-2.302475
H	2.091673	1.787726	-3.095018
H	2.794252	3.237771	-2.381210
H	0.666722	3.547556	-0.937746
H	0.158313	2.246555	0.131100
H	-0.041847	2.084462	-1.622063
H	2.680693	-3.155704	-0.476635
H	3.051281	-1.841975	-1.599124
H	4.907022	-3.487945	-1.510304
H	5.452152	-1.918833	-0.917628
H	5.092936	-3.220360	0.221970

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	1.904960
P2	O3	1.599215
P2	O5	1.585603
P2	O4	1.634037
O3	C13	1.446697
O4	C14	1.366620
O5	C19	1.435340
N6	C15	1.324348
N6	C12	1.325294
N7	C16	1.317723
N7	C12	1.332423
C8	C12	1.516800
C8	C11	1.533936
C8	C9	1.525682
C8	C10	1.533431
C9	H21	1.089341
C9	H23	1.091336
C9	H22	1.089495
C10	H24	1.091364
C10	H26	1.091324
C10	H25	1.089075
C11	H29	1.091482
C11	H28	1.089371
C11	H27	1.091424
C13	C18	1.514702
C13	H30	1.093252
C13	C17	1.513829
C14	C15	1.382231
C14	C16	1.385612
C15	H31	1.084687
C16	H32	1.085585
C17	H35	1.089829
C17	H33	1.089478
C17	H34	1.090526
C18	H38	1.090610
C18	H37	1.089765
C18	H36	1.090276
C19	H39	1.091560
C19	C20	1.509247
C19	H40	1.092697
C20	H42	1.089139
C20	H41	1.089876
C20	H43	1.089187

Total SCF energy

	Value	Units
Total Energy	-1584.17597067	Eh
Nuclear Repulsion	2028.18641148	Eh
Electronic Energy	-3612.36238215	Eh
One Electron Energy	-6204.84209174	Eh
Two Electron Energy	2592.47970959	Eh
Potential Energy	-3163.14185154	Eh
Kinetic Energy	1578.96588087	Eh
Virial Ratio	2.00329968
Dispersion correction	-0.022147130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.27352	14.91864	0.64512
y	8.66972	-8.88260	-0.21288
z	-16.54012	15.08800	-1.45213
μ [Debye]			4.07495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17597067	Eh
Final Single Point Energy	-1584.1981178
Nuclear Repulsion	2028.18641148	Eh
Dispersion correction	-0.022147130	Eh

Report data

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