Tebupirimfos_CONF95_octanol

Title:	Tebupirimfos_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392922
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_CONF95_octanol
S	1.554940	0.229044	1.919506
P	1.771303	-0.063575	0.037153
O	3.048895	0.544563	-0.675194
O	0.600997	0.550673	-0.913116
O	1.765369	-1.569356	-0.469455
N	-2.756570	1.089444	0.284273
N	-2.651724	-1.012406	-0.757962
C	-4.768838	-0.312125	0.197148
C	-5.421471	0.885097	0.881676
C	-4.853537	-1.532133	1.123017
C	-5.511114	-0.615762	-1.109225
C	-3.306569	-0.051084	-0.109869
C	3.751991	1.729011	-0.212671
C	-0.719004	0.329132	-0.627294
C	-1.469635	1.280180	0.034118
C	-1.370733	-0.828905	-1.019115
C	5.114018	1.692409	-0.867409
C	2.963482	2.974445	-0.554897
C	2.366774	-2.647552	0.274662
C	3.874692	-2.584780	0.279123
H	-5.391238	1.780842	0.259987
H	-4.945759	1.125232	1.833088
H	-6.470191	0.660775	1.085377
H	-4.332442	-1.355749	2.066467
H	-5.896406	-1.753470	1.358445
H	-4.421118	-2.420036	0.660690
H	-5.097893	-1.487574	-1.616395
H	-5.469039	0.228122	-1.800955
H	-6.563425	-0.819222	-0.901847
H	3.865226	1.649222	0.872027
H	-1.027483	2.217378	0.356404
H	-0.850057	-1.613220	-1.558757
H	5.652801	0.777526	-0.618156
H	5.038186	1.766542	-1.953586
H	5.709233	2.534485	-0.514633
H	2.010465	3.013479	-0.025717
H	2.770451	3.040869	-1.626690
H	3.531916	3.856706	-0.259442
H	1.969481	-2.648380	1.291678
H	2.017712	-3.551073	-0.222145
H	4.260561	-3.490487	0.748166
H	4.278875	-2.534955	-0.732108
H	4.252935	-1.736233	0.850276

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	1.917209
P2	O4	1.627860
P2	O3	1.584144
P2	O5	1.588730
O3	C13	1.452993
O4	C14	1.368641
O5	C19	1.441494
N6	C12	1.326141
N6	C15	1.324824
N7	C16	1.320156
N7	C12	1.331535
C8	C12	1.516784
C8	C9	1.525729
C8	C10	1.533893
C8	C11	1.532899
C9	H22	1.090482
C9	H23	1.091617
C9	H21	1.090766
C10	H26	1.090461
C10	H25	1.091784
C10	H24	1.092131
C11	H27	1.089968
C11	H29	1.091678
C11	H28	1.091971
C13	H30	1.093507
C13	C18	1.513265
C13	C17	1.511668
C14	C15	1.380364
C14	C16	1.385397
C15	H31	1.085222
C16	H32	1.085112
C17	H35	1.089873
C17	H34	1.091342
C17	H33	1.090608
C18	H37	1.091061
C18	H38	1.090319
C18	H36	1.090778
C19	C20	1.509231
C19	H40	1.088582
C19	H39	1.091863
C20	H43	1.090557
C20	H41	1.090505
C20	H42	1.090153

Solvation input


CPCM Dielectric	-0.01905299Eh
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	-1584.19742244	Eh
Nuclear Repulsion	1999.45005625	Eh
Electronic Energy	-3583.64747869	Eh
One Electron Energy	-6148.12269069	Eh
Two Electron Energy	2564.47521200	Eh
Potential Energy	-3163.12349085	Eh
Kinetic Energy	1578.92606841	Eh
Virial Ratio	2.00333857
Dispersion correction	-0.020926269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.24849	7.92328	1.67480
y	-0.79367	0.58834	-0.20533
z	-0.68077	0.14654	-0.53423
μ [Debye]			4.49870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19742244	Eh
Final Single Point Energy	-1584.21834871
CPCM Dielectric	-0.01905299	Eh
Nuclear Repulsion	1999.45005625	Eh
Dispersion correction	-0.020926269	Eh

Report data

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