Tebupirimfos_CONF362_gas

Title:	Tebupirimfos_CONF362_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393151
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_CONF362_gas
S	1.945399	0.487808	2.305043
P	1.998494	-0.269506	0.559931
O	1.911702	0.742426	-0.676461
O	0.789660	-1.283505	0.149189
O	3.253964	-1.203914	0.296609
N	-2.579325	-0.382369	1.096036
N	-2.312026	-0.052421	-1.216060
C	-4.487117	0.390858	-0.237030
C	-5.200846	-0.624982	-1.138678
C	-4.537713	1.774166	-0.896610
C	-5.183576	0.445375	1.119717
C	-3.037501	-0.036652	-0.098544
C	2.338633	2.118654	-0.599391
C	-0.499194	-0.829355	0.078725
C	-1.317776	-0.773746	1.190990
C	-1.055488	-0.440886	-1.129535
C	3.851735	2.202221	-0.561290
C	1.735398	2.815297	-1.800093
C	3.448996	-1.960966	-0.908354
C	3.151380	-3.424218	-0.677292
H	-5.189822	-1.623687	-0.698450
H	-4.732930	-0.681212	-2.121041
H	-6.244536	-0.336244	-1.275974
H	-4.056586	1.767257	-1.873602
H	-5.574749	2.086844	-1.030924
H	-4.043404	2.526651	-0.279519
H	-4.703542	1.154154	1.794068
H	-5.186330	-0.524581	1.615349
H	-6.220617	0.758406	0.985408
H	1.929418	2.546155	0.320841
H	-0.948425	-1.053679	2.171778
H	-0.467605	-0.454109	-2.041870
H	4.257424	1.726880	0.332038
H	4.295117	1.732112	-1.440294
H	4.164615	3.246299	-0.544447
H	1.977648	3.877382	-1.771514
H	0.649784	2.719535	-1.808574
H	2.125505	2.407057	-2.733297
H	2.843796	-1.563393	-1.726387
H	4.494938	-1.817107	-1.180274
H	3.388749	-3.990875	-1.578279
H	3.752752	-3.824152	0.138157
H	2.100860	-3.588230	-0.444172

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	1.903092
P2	O5	1.587029
P2	O4	1.630393
P2	O3	1.600064
O3	C13	1.442988
O4	C14	1.368343
O5	C19	1.436350
N6	C15	1.324273
N6	C12	1.325318
N7	C12	1.332443
N7	C16	1.318059
C8	C12	1.517672
C8	C11	1.526037
C8	C10	1.533345
C8	C9	1.534376
C9	H23	1.091562
C9	H22	1.089561
C9	H21	1.091482
C10	H24	1.089057
C10	H25	1.091445
C10	H26	1.091502
C11	H27	1.089747
C11	H29	1.091550
C11	H28	1.089254
C13	H30	1.094094
C13	C17	1.515887
C13	C18	1.513568
C14	C15	1.382137
C14	C16	1.385736
C15	H31	1.084771
C16	H32	1.085420
C17	H35	1.090081
C17	H33	1.090214
C17	H34	1.090980
C18	H37	1.089862
C18	H36	1.089737
C18	H38	1.090740
C19	H40	1.090243
C19	H39	1.092479
C19	C20	1.510984
C20	H43	1.088502
C20	H41	1.090514
C20	H42	1.089290

Total SCF energy

	Value	Units
Total Energy	-1584.17624812	Eh
Nuclear Repulsion	2015.76470685	Eh
Electronic Energy	-3599.94095497	Eh
One Electron Energy	-6180.03655827	Eh
Two Electron Energy	2580.09560330	Eh
Potential Energy	-3163.13364683	Eh
Kinetic Energy	1578.95739871	Eh
Virial Ratio	2.00330525
Dispersion correction	-0.021330237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.11019	13.95111	0.84092
y	6.83078	-6.87682	-0.04604
z	-14.99258	13.54575	-1.44683
μ [Debye]			4.25519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.17624812	Eh
Final Single Point Energy	-1584.19757836
Nuclear Repulsion	2015.76470685	Eh
Dispersion correction	-0.021330237	Eh

Report data

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