Tebupirimfos_CONF210_water

Title:	Tebupirimfos_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392871
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_CONF210_water
S	1.583629	-0.256595	1.928110
P	1.813472	-0.406167	0.028870
O	1.909489	0.939752	-0.806790
O	0.598416	-1.154001	-0.758215
O	3.044802	-1.247728	-0.513247
N	-2.729025	-0.976273	0.639659
N	-2.541762	0.599361	-1.095386
C	-4.648453	0.455799	0.098378
C	-4.626587	1.942714	0.471386
C	-5.334504	-0.325405	1.214700
C	-5.439936	0.267178	-1.200255
C	-3.222428	-0.009900	-0.124996
C	2.560293	2.146346	-0.310405
C	-0.698147	-0.755673	-0.537175
C	-1.471937	-1.348162	0.438529
C	-1.288667	0.234413	-1.301085
C	4.063365	1.982478	-0.344122
C	2.067907	3.277994	-1.181349
C	3.489149	-2.465426	0.134260
C	4.698748	-2.195887	0.988730
H	-5.644534	2.298418	0.640537
H	-4.188224	2.553951	-0.317061
H	-4.059127	2.115053	1.388036
H	-4.828019	-0.207602	2.172611
H	-6.354744	0.042821	1.335530
H	-5.394082	-1.391390	0.994393
H	-6.472534	0.590135	-1.056155
H	-5.459915	-0.780957	-1.505349
H	-5.021849	0.849607	-2.020690
H	2.226107	2.303767	0.718281
H	-1.076555	-2.145395	1.057903
H	-0.743702	0.728512	-2.098202
H	4.532950	2.913035	-0.024820
H	4.408223	1.198693	0.331692
H	4.415705	1.756140	-1.351105
H	2.479274	4.218102	-0.814612
H	0.981023	3.358145	-1.154404
H	2.384867	3.153632	-2.217688
H	2.679375	-2.902569	0.720986
H	3.720875	-3.155047	-0.675566
H	5.057578	-3.137323	1.405704
H	5.508955	-1.758511	0.405476
H	4.462551	-1.529752	1.817902

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	1.918935
P2	O4	1.629454
P2	O3	1.587150
P2	O5	1.586912
O3	C13	1.458017
O4	C14	1.374263
O5	C19	1.448964
N6	C15	1.326282
N6	C12	1.327411
N7	C16	1.321267
N7	C12	1.332727
C8	C9	1.533144
C8	C11	1.532472
C8	C12	1.516680
C8	C10	1.525490
C9	H22	1.089689
C9	H23	1.091769
C9	H21	1.091491
C10	H26	1.090142
C10	H24	1.089953
C10	H25	1.091366
C11	H29	1.089557
C11	H27	1.091478
C11	H28	1.091819
C13	C17	1.512354
C13	H30	1.093003
C13	C18	1.510501
C14	C16	1.382947
C14	C15	1.379055
C15	H31	1.084219
C16	H32	1.084673
C17	H34	1.090858
C17	H33	1.090138
C17	H35	1.090590
C18	H38	1.090838
C18	H37	1.090168
C18	H36	1.089735
C19	H39	1.091364
C19	H40	1.088619
C19	C20	1.505291
C20	H41	1.090380
C20	H43	1.089519
C20	H42	1.089917

Solvation input


CPCM Dielectric	-0.02165620Eh
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	-1584.18617993	Eh
Nuclear Repulsion	2003.08422019	Eh
Electronic Energy	-3587.27040012	Eh
One Electron Energy	-6155.49486125	Eh
Two Electron Energy	2568.22446113	Eh
Potential Energy	-3163.10604774	Eh
Kinetic Energy	1578.91986782	Eh
Virial Ratio	2.00333539
Dispersion correction	-0.020862087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.42141	8.97216	1.55075
y	10.72085	-10.62818	0.09267
z	-0.53932	-0.04265	-0.58197
μ [Debye]			4.21671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18617993	Eh
Final Single Point Energy	-1584.20704202
CPCM Dielectric	-0.0216562	Eh
Nuclear Repulsion	2003.08422019	Eh
Dispersion correction	-0.020862087	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License