Tebupirimfos_CONF367_water

Title:	Tebupirimfos_CONF367_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392821
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_CONF367_water
S	1.491073	0.338027	1.960545
P	2.121230	-0.104395	0.203941
O	3.141509	0.870058	-0.515295
O	0.942627	-0.229248	-0.927301
O	2.955494	-1.442558	0.033714
N	-2.337350	0.916899	0.072862
N	-2.486988	-1.305032	-0.673084
C	-4.502039	-0.174183	0.154834
C	-4.654303	0.026645	1.668104
C	-5.196632	-1.471723	-0.246755
C	-5.163555	0.994224	-0.584046
C	-3.022986	-0.199502	-0.174418
C	2.789952	2.257343	-0.793825
C	-0.396713	-0.208931	-0.653501
C	-1.039697	0.917886	-0.166926
C	-1.180496	-1.313900	-0.908550
C	3.510647	3.145183	0.194614
C	3.170679	2.528539	-2.230779
C	2.755570	-2.600997	0.871004
C	1.454360	-3.308094	0.586127
H	-5.711457	0.051793	1.938154
H	-4.204720	0.962398	1.999648
H	-4.188213	-0.787961	2.225926
H	-4.788544	-2.337574	0.274657
H	-6.256233	-1.405829	0.005988
H	-5.125513	-1.660521	-1.318417
H	-4.737839	1.953828	-0.293263
H	-6.230543	1.021034	-0.356214
H	-5.058254	0.891851	-1.665876
H	1.709703	2.389649	-0.678035
H	-0.496448	1.838025	0.018988
H	-0.752082	-2.221010	-1.320599
H	4.592579	3.033691	0.111240
H	3.261994	4.187185	-0.005598
H	3.213341	2.922420	1.219253
H	2.919173	3.557653	-2.485944
H	2.632980	1.872592	-2.915594
H	4.242250	2.395837	-2.387472
H	3.604580	-3.244565	0.650706
H	2.820168	-2.302372	1.918663
H	1.354205	-3.556802	-0.470225
H	1.430052	-4.239290	1.152598
H	0.590048	-2.717407	0.892849

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	1.917940
P2	O3	1.583612
P2	O5	1.586081
P2	O4	1.638414
O3	C13	1.457989
O4	C14	1.367191
O5	C19	1.443262
N6	C15	1.319622
N6	C12	1.333265
N7	C16	1.327571
N7	C12	1.325956
C8	C9	1.534113
C8	C11	1.532554
C8	C10	1.525563
C8	C12	1.515469
C9	H22	1.089807
C9	H21	1.091391
C9	H23	1.091782
C10	H25	1.091318
C10	H24	1.090002
C10	H26	1.090487
C11	H29	1.091753
C11	H28	1.091371
C11	H27	1.089325
C13	H30	1.094463
C13	C18	1.511072
C13	C17	1.511513
C14	C16	1.378522
C14	C15	1.385605
C15	H31	1.084592
C16	H32	1.084514
C17	H33	1.090852
C17	H34	1.089808
C17	H35	1.089908
C18	H36	1.089697
C18	H38	1.091067
C18	H37	1.090118
C19	H39	1.087901
C19	H40	1.091302
C19	C20	1.508074
C20	H43	1.090883
C20	H41	1.089847
C20	H42	1.090232

Solvation input


CPCM Dielectric	-0.02517562Eh
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	-1584.18489280	Eh
Nuclear Repulsion	2018.53903393	Eh
Electronic Energy	-3602.72392673	Eh
One Electron Energy	-6185.93244804	Eh
Two Electron Energy	2583.20852131	Eh
Potential Energy	-3163.10821025	Eh
Kinetic Energy	1578.92331745	Eh
Virial Ratio	2.00333238
Dispersion correction	-0.021612325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.45455	17.05539	0.60084
y	2.57283	-2.65237	-0.07954
z	-2.26393	1.46584	-0.79809
μ [Debye]			2.54724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1848928	Eh
Final Single Point Energy	-1584.20650512
CPCM Dielectric	-0.02517562	Eh
Nuclear Repulsion	2018.53903393	Eh
Dispersion correction	-0.021612325	Eh

Report data

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