Tebupirimfos_CONF434_water

Title:	Tebupirimfos_CONF434_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392797
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_CONF434_water
S	1.604977	-0.407386	2.412413
P	1.921284	-0.606326	0.533323
O	2.031850	0.719495	-0.337087
O	0.745729	-1.391772	-0.282758
O	3.170914	-1.517765	0.197961
N	-2.222147	0.484097	-1.149924
N	-2.689016	-0.891320	0.697629
C	-4.467120	0.521015	-0.159967
C	-4.755423	1.534180	-1.263845
C	-4.698070	1.188327	1.201144
C	-5.421422	-0.668103	-0.314828
C	-3.039073	0.014745	-0.215667
C	2.373954	2.029853	0.194790
C	-0.533242	-0.896130	-0.255116
C	-0.974349	0.034132	-1.173023
C	-1.447825	-1.341655	0.682921
C	3.870983	2.135573	0.376921
C	1.816957	3.038708	-0.781618
C	3.934874	-1.489735	-1.033486
C	3.165931	-1.974331	-2.237292
H	-5.791440	1.867580	-1.183275
H	-4.624126	1.108234	-2.258758
H	-4.120158	2.416955	-1.189813
H	-4.016226	2.027113	1.353487
H	-5.717107	1.575074	1.258096
H	-4.562171	0.488100	2.024938
H	-5.296902	-1.396766	0.485672
H	-5.267671	-1.181256	-1.266195
H	-6.455723	-0.320377	-0.290061
H	1.874899	2.138766	1.160827
H	-0.320370	0.414543	-1.949932
H	-1.169998	-2.083674	1.423387
H	4.396927	2.003277	-0.569636
H	4.120362	3.123172	0.765280
H	4.245314	1.400414	1.090871
H	2.018447	4.044940	-0.415071
H	0.736813	2.933896	-0.889360
H	2.278863	2.940288	-1.765007
H	4.324675	-0.483435	-1.190533
H	4.779521	-2.144771	-0.830921
H	3.864689	-2.072766	-3.068613
H	2.719089	-2.952865	-2.063418
H	2.387703	-1.278125	-2.547529

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	1.915883
P2	O5	1.582645
P2	O4	1.632435
P2	O3	1.589855
O3	C13	1.454980
O4	C14	1.371930
O5	C19	1.449442
N6	C12	1.326837
N6	C15	1.326651
N7	C12	1.333268
N7	C16	1.320444
C8	C10	1.533384
C8	C9	1.525834
C8	C12	1.516156
C8	C11	1.532539
C9	H22	1.090193
C9	H21	1.091320
C9	H23	1.090107
C10	H26	1.089689
C10	H25	1.091445
C10	H24	1.091642
C11	H28	1.091817
C11	H29	1.091469
C11	H27	1.089612
C13	H30	1.092770
C13	C17	1.511769
C13	C18	1.510433
C14	C15	1.379317
C14	C16	1.383788
C15	H31	1.084430
C16	H32	1.084468
C17	H34	1.090121
C17	H35	1.091012
C17	H33	1.090912
C18	H37	1.090553
C18	H36	1.089705
C18	H38	1.090916
C19	H40	1.087903
C19	C20	1.508395
C19	H39	1.090527
C20	H41	1.090434
C20	H43	1.089306
C20	H42	1.089692

Solvation input


CPCM Dielectric	-0.02499431Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.18527482	Eh
Nuclear Repulsion	2023.75261223	Eh
Electronic Energy	-3607.93788705	Eh
One Electron Energy	-6196.45084357	Eh
Two Electron Energy	2588.51295652	Eh
Potential Energy	-3163.10316394	Eh
Kinetic Energy	1578.91788912	Eh
Virial Ratio	2.00333607
Dispersion correction	-0.022003422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.05981	12.62621	1.56640
y	14.72874	-13.78729	0.94145
z	-12.31697	10.37619	-1.94077
μ [Debye]			6.77595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18527482	Eh
Final Single Point Energy	-1584.20727824
CPCM Dielectric	-0.02499431	Eh
Nuclear Repulsion	2023.75261223	Eh
Dispersion correction	-0.022003422	Eh

Report data

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