Tebupirimfos_CONF162_water

Title:	Tebupirimfos_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392887
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_CONF162_water
S	1.809342	-0.675005	2.307356
P	2.087580	-0.235728	0.466252
O	2.341602	1.304638	0.214076
O	0.856149	-0.628388	-0.532526
O	3.275537	-0.949677	-0.307965
N	-2.685784	-0.852801	-0.954287
N	-2.270356	0.846891	0.606175
C	-4.586736	0.343170	-0.028548
C	-5.270879	-0.955395	0.413709
C	-5.105399	0.746269	-1.413613
C	-4.925758	1.447258	0.968745
C	-3.092124	0.105684	-0.120948
C	2.498501	1.898184	-1.116573
C	-0.462059	-0.344021	-0.333206
C	-1.390695	-1.079253	-1.054160
C	-0.963354	0.634518	0.503975
C	1.433159	2.958537	-1.267962
C	3.904470	2.442213	-1.213849
C	3.738999	-2.281122	0.008834
C	2.775236	-3.352748	-0.433907
H	-6.348326	-0.800034	0.494195
H	-4.909711	-1.284031	1.390189
H	-5.105356	-1.764582	-0.297084
H	-6.179629	0.934801	-1.369748
H	-4.622648	1.658579	-1.769138
H	-4.935681	-0.035708	-2.153428
H	-4.486115	2.404936	0.689718
H	-4.592353	1.207207	1.978624
H	-6.008283	1.580670	1.003113
H	2.353355	1.128778	-1.878299
H	-1.065254	-1.861461	-1.732369
H	-0.325213	1.272197	1.104208
H	1.537364	3.736860	-0.510642
H	1.527008	3.427646	-2.247333
H	0.430678	2.535120	-1.198770
H	4.084118	3.214517	-0.464655
H	4.052908	2.887597	-2.197525
H	4.647121	1.654162	-1.090076
H	4.688818	-2.369385	-0.513966
H	3.935517	-2.343547	1.080309
H	2.538849	-3.268857	-1.494236
H	3.238225	-4.326081	-0.270929
H	1.846440	-3.333133	0.136738

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	1.913124
P2	O3	1.581407
P2	O4	1.633451
P2	O5	1.587570
O3	C13	1.465449
O4	C14	1.363182
O5	C19	1.444958
N6	C15	1.318526
N6	C12	1.333514
N7	C16	1.328082
N7	C12	1.324159
C8	C10	1.532940
C8	C11	1.525955
C8	C12	1.516180
C8	C9	1.532943
C9	H23	1.089683
C9	H22	1.091768
C9	H21	1.091562
C10	H25	1.091676
C10	H24	1.091530
C10	H26	1.089779
C11	H27	1.090087
C11	H28	1.090247
C11	H29	1.091256
C13	H30	1.092373
C13	C18	1.510688
C13	C17	1.510702
C14	C15	1.386617
C14	C16	1.381922
C15	H31	1.085232
C16	H32	1.083577
C17	H35	1.090430
C17	H34	1.089972
C17	H33	1.090953
C18	H37	1.089963
C18	H36	1.090880
C18	H38	1.089897
C19	H40	1.091135
C19	C20	1.507727
C19	H39	1.087780
C20	H42	1.090091
C20	H41	1.089594
C20	H43	1.090267

Solvation input


CPCM Dielectric	-0.02452123Eh
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	-1584.18585568	Eh
Nuclear Repulsion	2009.21313577	Eh
Electronic Energy	-3593.39899144	Eh
One Electron Energy	-6167.20792905	Eh
Two Electron Energy	2573.80893761	Eh
Potential Energy	-3163.09402086	Eh
Kinetic Energy	1578.90816518	Eh
Virial Ratio	2.00334262
Dispersion correction	-0.021459441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.05959	16.31853	1.25894
y	5.85521	-5.94856	-0.09335
z	-11.17208	9.03118	-2.14090
μ [Debye]			6.31733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18585568	Eh
Final Single Point Energy	-1584.20731512
CPCM Dielectric	-0.02452123	Eh
Nuclear Repulsion	2009.21313577	Eh
Dispersion correction	-0.021459441	Eh

Report data

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