Tebupirimfos_CONF160_octanol

Title:	Tebupirimfos_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393069
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_CONF160_octanol
S	1.717821	-0.808592	2.253161
P	2.061187	-0.259372	0.453634
O	2.360274	1.286802	0.307880
O	0.847505	-0.549766	-0.602099
O	3.255794	-0.943807	-0.335006
N	-2.298549	0.815891	0.594457
N	-2.692206	-0.828773	-1.027538
C	-4.599802	0.330513	-0.003250
C	-4.890502	1.814398	-0.255374
C	-5.001226	-0.026327	1.433104
C	-5.415177	-0.515109	-0.977309
C	-3.111133	0.085198	-0.162284
C	2.571137	1.965704	-0.968740
C	-0.475111	-0.306931	-0.393333
C	-0.994519	0.633840	0.485016
C	-1.389212	-1.028726	-1.139224
C	1.554330	3.079798	-1.058162
C	4.000255	2.456332	-1.004488
C	3.696751	-2.298320	-0.111650
C	2.749213	-3.322908	-0.684223
H	-4.605476	2.114380	-1.266048
H	-4.358983	2.456294	0.447148
H	-5.958345	2.011351	-0.142654
H	-4.457160	0.571951	2.164624
H	-6.067499	0.155474	1.581482
H	-4.812264	-1.079300	1.652548
H	-5.260827	-1.583761	-0.824886
H	-5.174919	-0.290356	-2.017439
H	-6.478294	-0.312182	-0.834371
H	2.409215	1.263447	-1.790687
H	-0.361954	1.257689	1.106876
H	-1.053888	-1.780055	-1.847572
H	0.533727	2.695712	-1.036643
H	1.674473	3.794489	-0.242189
H	1.684020	3.618214	-1.997393
H	4.709117	1.631657	-0.927605
H	4.198772	3.163404	-0.197518
H	4.186579	2.965381	-1.950633
H	4.668846	-2.352066	-0.598502
H	3.847529	-2.454302	0.958212
H	3.204097	-4.309675	-0.590830
H	1.798995	-3.349654	-0.150220
H	2.554008	-3.145275	-1.741826

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	1.912548
P2	O3	1.581566
P2	O5	1.586660
P2	O4	1.634602
O3	C13	1.461208
O4	C14	1.360833
O5	C19	1.441886
N6	C12	1.329234
N6	C15	1.321217
N7	C12	1.326464
N7	C16	1.322970
C8	C12	1.517105
C8	C9	1.532967
C8	C10	1.533489
C8	C11	1.526009
C9	H21	1.092104
C9	H23	1.091689
C9	H22	1.089991
C10	H26	1.092069
C10	H24	1.090443
C10	H25	1.091790
C11	H29	1.091709
C11	H28	1.090921
C11	H27	1.090447
C13	H30	1.093152
C13	C18	1.511414
C13	C17	1.510992
C14	C16	1.383084
C14	C15	1.387924
C15	H31	1.084452
C16	H32	1.085677
C17	H33	1.090695
C17	H35	1.090351
C17	H34	1.091343
C18	H38	1.090430
C18	H37	1.091128
C18	H36	1.090177
C19	H40	1.091636
C19	C20	1.508459
C19	H39	1.088523
C20	H41	1.090574
C20	H43	1.090038
C20	H42	1.090316

Solvation input


CPCM Dielectric	-0.02108254Eh
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	-1584.19581067	Eh
Nuclear Repulsion	2007.73997639	Eh
Electronic Energy	-3591.93578705	Eh
One Electron Energy	-6164.24330166	Eh
Two Electron Energy	2572.30751461	Eh
Potential Energy	-3163.09866170	Eh
Kinetic Energy	1578.90285103	Eh
Virial Ratio	2.00335230
Dispersion correction	-0.021396011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.35434	15.69452	1.34018
y	6.59308	-6.51745	0.07562
z	-10.20509	8.24706	-1.95803
μ [Debye]			6.03413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19581067	Eh
Final Single Point Energy	-1584.21720668
CPCM Dielectric	-0.02108254	Eh
Nuclear Repulsion	2007.73997639	Eh
Dispersion correction	-0.021396011	Eh

Report data

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