Tebupirimfos_CONF14_gas

Title:	Tebupirimfos_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393209
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_CONF14_gas
S	1.968958	-0.284034	1.985630
P	1.979482	-0.261390	0.072767
O	2.044065	1.155332	-0.644663
O	0.681913	-0.888619	-0.670117
O	3.121868	-1.093432	-0.656596
N	-2.347111	0.825052	0.388243
N	-2.881167	-1.093017	-0.848830
C	-4.696342	0.283231	0.036203
C	-5.530557	-0.330765	-1.087893
C	-4.947240	1.791099	0.092376
C	-5.098341	-0.350781	1.375936
C	-3.220507	-0.002404	-0.169939
C	2.726138	2.295039	-0.078636
C	-0.615100	-0.541755	-0.448024
C	-1.057529	0.568106	0.256904
C	-1.596877	-1.359456	-0.985139
C	4.227871	2.126373	-0.195216
C	2.207540	3.508087	-0.820486
C	3.710635	-2.261429	-0.067508
C	2.782908	-3.454927	-0.082198
H	-5.251988	0.077378	-2.060643
H	-6.586694	-0.109077	-0.925243
H	-5.414159	-1.411476	-1.138486
H	-4.650699	2.278258	-0.838002
H	-6.011061	1.982977	0.242460
H	-4.398369	2.264073	0.904174
H	-6.156494	-0.172346	1.576611
H	-4.524083	0.071701	2.201533
H	-4.937667	-1.429935	1.367247
H	2.450217	2.363438	0.978602
H	-0.375387	1.263023	0.732729
H	-1.324006	-2.248887	-1.544644
H	4.729184	3.024054	0.167022
H	4.586973	1.289287	0.403688
H	4.526326	1.965242	-1.231360
H	2.648292	4.412410	-0.401713
H	1.124495	3.592550	-0.734363
H	2.465566	3.464724	-1.879053
H	4.601329	-2.452345	-0.664479
H	4.027343	-2.033176	0.952922
H	3.322641	-4.333980	0.271076
H	1.928805	-3.308207	0.578625
H	2.416681	-3.664824	-1.086263

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	1.913026
P2	O4	1.621412
P2	O3	1.589333
P2	O5	1.590380
O3	C13	1.443794
O4	C14	1.360839
O5	C19	1.434534
N6	C12	1.326300
N6	C15	1.321474
N7	C12	1.328714
N7	C16	1.318700
C8	C12	1.517291
C8	C10	1.529631
C8	C11	1.535727
C8	C9	1.528561
C9	H23	1.088138
C9	H22	1.091341
C9	H21	1.091066
C10	H24	1.091267
C10	H25	1.091356
C10	H26	1.088108
C11	H29	1.091084
C11	H27	1.091695
C11	H28	1.090813
C13	C17	1.515665
C13	H30	1.094789
C13	C18	1.513529
C14	C16	1.386006
C14	C15	1.387248
C15	H31	1.083807
C16	H32	1.085630
C17	H34	1.090116
C17	H33	1.090120
C17	H35	1.090244
C18	H38	1.090423
C18	H37	1.089742
C18	H36	1.089694
C19	H39	1.089109
C19	C20	1.511731
C19	H40	1.092557
C20	H43	1.089186
C20	H41	1.090343
C20	H42	1.089819

Total SCF energy

	Value	Units
Total Energy	-1584.17655105	Eh
Nuclear Repulsion	2000.57597368	Eh
Electronic Energy	-3584.75252474	Eh
One Electron Energy	-6149.67190727	Eh
Two Electron Energy	2564.91938254	Eh
Potential Energy	-3163.13929177	Eh
Kinetic Energy	1578.96274072	Eh
Virial Ratio	2.00330205
Dispersion correction	-0.020704000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.93305	13.19080	1.25774
y	6.68550	-6.62996	0.05554
z	-2.12874	1.69470	-0.43404
μ [Debye]			3.38489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17655105	Eh
Final Single Point Energy	-1584.19725505
Nuclear Repulsion	2000.57597368	Eh
Dispersion correction	-0.020704000	Eh

Report data

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