Tebupirimfos_CONF213_octanol

Title:	Tebupirimfos_CONF213_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393046
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_CONF213_octanol
S	1.978927	-0.292803	1.890562
P	1.946478	0.133092	0.019995
O	3.169502	0.934615	-0.584839
O	0.724128	1.107889	-0.455405
O	1.794281	-1.070268	-1.003122
N	-2.463254	-0.405363	-1.202601
N	-2.521588	0.440466	0.987135
C	-4.470699	-0.766914	0.109968
C	-5.368801	-0.177908	-0.983547
C	-5.068468	-0.448617	1.477288
C	-4.390209	-2.288987	-0.065041
C	-3.070342	-0.201973	-0.034561
C	3.964014	1.892259	0.167327
C	-0.565883	0.672336	-0.309256
C	-1.222598	0.022957	-1.342134
C	-1.277130	0.878472	0.855930
C	5.239541	2.088759	-0.619244
C	3.192740	3.179329	0.367673
C	1.844545	-2.464490	-0.637746
C	0.467942	-3.001958	-0.339002
H	-6.378333	-0.584447	-0.896807
H	-5.000293	-0.414085	-1.981833
H	-5.443499	0.908316	-0.900820
H	-4.478130	-0.868438	2.292676
H	-5.154072	0.625124	1.648880
H	-6.071745	-0.873690	1.544466
H	-5.382673	-2.732942	0.034400
H	-3.747626	-2.745711	0.690828
H	-4.000540	-2.562085	-1.046005
H	4.196461	1.445130	1.137907
H	-0.735208	-0.143677	-2.297484
H	-0.840264	1.409760	1.694751
H	5.042134	2.531942	-1.596770
H	5.901079	2.761587	-0.073748
H	5.769703	1.147131	-0.764394
H	2.885994	3.611865	-0.586031
H	3.827326	3.905111	0.876794
H	2.306733	3.037237	0.987795
H	2.284990	-2.967675	-1.497354
H	2.515031	-2.604743	0.211510
H	-0.203722	-2.889726	-1.190460
H	0.545440	-4.067002	-0.115051
H	0.021915	-2.512043	0.527340

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	1.918713
P2	O4	1.634128
P2	O3	1.582419
P2	O5	1.586823
O3	C13	1.453989
O4	C14	1.369377
O5	C19	1.442179
N6	C12	1.332006
N6	C15	1.319907
N7	C12	1.325791
N7	C16	1.325798
C8	C10	1.525846
C8	C11	1.534214
C8	C12	1.516920
C8	C9	1.532739
C9	H23	1.091928
C9	H22	1.090024
C9	H21	1.091766
C10	H24	1.090691
C10	H26	1.091680
C10	H25	1.090730
C11	H29	1.090282
C11	H27	1.091773
C11	H28	1.092176
C13	H30	1.093609
C13	C18	1.513787
C13	C17	1.511382
C14	C15	1.385570
C14	C16	1.380588
C15	H31	1.085361
C16	H32	1.084776
C17	H34	1.089906
C17	H35	1.090323
C17	H33	1.091301
C18	H37	1.090258
C18	H38	1.090757
C18	H36	1.091207
C19	H39	1.089088
C19	C20	1.507699
C19	H40	1.091081
C20	H41	1.090279
C20	H42	1.091091
C20	H43	1.090644

Solvation input


CPCM Dielectric	-0.01818326Eh
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	-1584.19567065	Eh
Nuclear Repulsion	2023.15820505	Eh
Electronic Energy	-3607.35387570	Eh
One Electron Energy	-6195.40964771	Eh
Two Electron Energy	2588.05577201	Eh
Potential Energy	-3163.11554194	Eh
Kinetic Energy	1578.91987129	Eh
Virial Ratio	2.00334140
Dispersion correction	-0.021927405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.37932	14.44728	1.06796
y	-4.31455	4.25415	-0.06040
z	-1.84143	1.20677	-0.63466
μ [Debye]			3.16143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19567065	Eh
Final Single Point Energy	-1584.21759806
CPCM Dielectric	-0.01818326	Eh
Nuclear Repulsion	2023.15820505	Eh
Dispersion correction	-0.021927405	Eh

Report data

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