Tebupirimfos_CONF52_water

Title:	Tebupirimfos_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392771
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_CONF52_water
S	1.526516	0.052913	1.882966
P	1.835493	-0.235879	0.012087
O	3.023364	0.553327	-0.680040
O	0.608763	0.184324	-0.970944
O	2.085773	-1.731012	-0.466242
N	-2.546623	-1.138185	0.252855
N	-2.894733	0.929929	-0.798490
C	-4.821859	-0.231915	0.118492
C	-5.550729	-0.304978	-1.228794
C	-5.272286	1.023134	0.872896
C	-5.181733	-1.462380	0.946165
C	-3.331287	-0.147560	-0.146635
C	3.273441	1.962540	-0.384189
C	-0.714054	0.035590	-0.657324
C	-1.247627	-1.057308	-0.003212
C	-1.601217	1.025216	-1.044386
C	4.568024	2.052687	0.387730
C	3.297425	2.707073	-1.697397
C	2.818415	-2.678486	0.342816
C	4.286903	-2.350058	0.433405
H	-6.628294	-0.369679	-1.067284
H	-5.247903	-1.185466	-1.798835
H	-5.359042	0.575972	-1.841047
H	-4.766695	1.111738	1.836233
H	-5.078540	1.932119	0.304858
H	-6.345450	0.974143	1.065633
H	-4.910730	-2.391728	0.445765
H	-6.260075	-1.480869	1.112786
H	-4.699350	-1.454219	1.923964
H	2.456729	2.345988	0.233051
H	-0.635854	-1.892182	0.318578
H	-1.249672	1.907723	-1.568608
H	5.401915	1.652632	-0.190273
H	4.785893	3.095667	0.616318
H	4.503963	1.511724	1.331923
H	4.102852	2.355222	-2.342613
H	3.457311	3.767731	-1.507909
H	2.352026	2.602468	-2.228948
H	2.362563	-2.729485	1.332815
H	2.661752	-3.635304	-0.149488
H	4.792534	-3.157443	0.962845
H	4.739660	-2.261048	-0.553429
H	4.471199	-1.430229	0.988693

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	1.918087
P2	O4	1.627202
P2	O3	1.585220
P2	O5	1.589610
O3	C13	1.461488
O4	C14	1.367598
O5	C19	1.445353
N6	C15	1.326462
N6	C12	1.325378
N7	C12	1.332845
N7	C16	1.320124
C8	C12	1.516316
C8	C10	1.532044
C8	C9	1.533548
C8	C11	1.525974
C9	H22	1.091746
C9	H21	1.091521
C9	H23	1.089803
C10	H25	1.089247
C10	H26	1.091434
C10	H24	1.091554
C11	H27	1.089739
C11	H28	1.091296
C11	H29	1.090344
C13	C18	1.509775
C13	C17	1.509944
C13	H30	1.093177
C14	C16	1.384281
C14	C15	1.380938
C15	H31	1.083896
C16	H32	1.084994
C17	H33	1.090645
C17	H34	1.089737
C17	H35	1.090067
C18	H37	1.089250
C18	H36	1.090328
C18	H38	1.089618
C19	C20	1.507491
C19	H40	1.087385
C19	H39	1.091100
C20	H43	1.090135
C20	H41	1.089881
C20	H42	1.089382

Solvation input


CPCM Dielectric	-0.02239695Eh
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	-1584.18558199	Eh
Nuclear Repulsion	1991.86480378	Eh
Electronic Energy	-3576.05038577	Eh
One Electron Energy	-6132.89816611	Eh
Two Electron Energy	2556.84778033	Eh
Potential Energy	-3163.11731470	Eh
Kinetic Energy	1578.93173270	Eh
Virial Ratio	2.00332747
Dispersion correction	-0.020727997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54447	8.15707	1.61260
y	2.94417	-2.82572	0.11845
z	-0.41666	-0.16348	-0.58015
μ [Debye]			4.36648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18558199	Eh
Final Single Point Energy	-1584.20630999
CPCM Dielectric	-0.02239695	Eh
Nuclear Repulsion	1991.86480378	Eh
Dispersion correction	-0.020727997	Eh

Report data

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