Tebupirimfos_CONF34_octanol

Title:	Tebupirimfos_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393007
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_CONF34_octanol
S	1.802894	-0.483411	1.839720
P	1.935156	-0.297547	-0.067708
O	1.897824	1.145040	-0.717369
O	0.714383	-0.991468	-0.901220
O	3.176113	-0.985649	-0.781446
N	-2.472871	0.689249	-1.082520
N	-2.577203	-0.962217	0.583885
C	-4.549228	0.432080	0.145236
C	-5.371241	0.178336	-1.124373
C	-4.586996	1.927255	0.481299
C	-5.152420	-0.359163	1.302077
C	-3.112526	0.024009	-0.122412
C	2.542338	2.363266	-0.242767
C	-0.580366	-0.640028	-0.628787
C	-1.217863	0.366842	-1.334732
C	-1.319145	-1.296261	0.336154
C	1.691814	3.023565	0.820289
C	3.975306	2.131933	0.186519
C	3.841502	-2.154170	-0.257821
C	3.053411	-3.418219	-0.492750
H	-5.365209	-0.877817	-1.401440
H	-4.992638	0.750521	-1.971542
H	-6.410397	0.470880	-0.962482
H	-4.184023	2.535190	-0.328566
H	-5.616734	2.244957	0.655326
H	-4.016475	2.149699	1.385307
H	-5.166735	-1.431061	1.104351
H	-6.183421	-0.038786	1.462507
H	-4.609548	-0.200165	2.234480
H	2.542824	2.990126	-1.135352
H	-0.705619	0.909703	-2.122574
H	-0.891177	-2.110766	0.910425
H	2.093480	4.015180	1.032143
H	0.663146	3.149910	0.480599
H	1.684891	2.456709	1.750375
H	4.429987	3.096950	0.412251
H	4.565950	1.670079	-0.604465
H	4.045826	1.519258	1.086056
H	4.794411	-2.186144	-0.783346
H	4.046716	-2.007321	0.804384
H	2.823103	-3.557740	-1.549014
H	3.651941	-4.269504	-0.165977
H	2.122568	-3.435476	0.075157

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	1.921021
P2	O3	1.582564
P2	O4	1.632959
P2	O5	1.588358
O3	C13	1.457642
O4	C14	1.368979
O5	C19	1.443041
N6	C15	1.320077
N6	C12	1.331732
N7	C16	1.325015
N7	C12	1.325922
C8	C9	1.533623
C8	C10	1.532943
C8	C12	1.517323
C8	C11	1.525840
C9	H22	1.090152
C9	H23	1.091621
C9	H21	1.091907
C10	H24	1.089887
C10	H25	1.091595
C10	H26	1.091882
C11	H29	1.090580
C11	H28	1.091486
C11	H27	1.090076
C13	H30	1.090716
C13	C18	1.513671
C13	C17	1.513101
C14	C16	1.381140
C14	C15	1.385117
C15	H31	1.085259
C16	H32	1.084602
C17	H34	1.090647
C17	H33	1.090650
C17	H35	1.089235
C18	H36	1.090389
C18	H37	1.089874
C18	H38	1.090647
C19	H40	1.091768
C19	C20	1.508012
C19	H39	1.088685
C20	H41	1.090047
C20	H42	1.090736
C20	H43	1.090543

Solvation input


CPCM Dielectric	-0.01842899Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19261575	Eh
Nuclear Repulsion	2021.54246388	Eh
Electronic Energy	-3605.73507963	Eh
One Electron Energy	-6192.46871962	Eh
Two Electron Energy	2586.73363999	Eh
Potential Energy	-3163.10737546	Eh
Kinetic Energy	1578.91475971	Eh
Virial Ratio	2.00334271
Dispersion correction	-0.021411016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.69528	13.26358	1.56831
y	7.81810	-7.44672	0.37139
z	2.01590	-2.67496	-0.65906
μ [Debye]			4.42585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19261575	Eh
Final Single Point Energy	-1584.21402677
CPCM Dielectric	-0.01842899	Eh
Nuclear Repulsion	2021.54246388	Eh
Dispersion correction	-0.021411016	Eh

Report data

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