Tebupirimfos_CONF32_gas

Title:	Tebupirimfos_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393159
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_CONF32_gas
S	1.885389	-0.394320	1.812112
P	1.940872	-0.313076	-0.102817
O	1.878652	1.095704	-0.829808
O	0.704236	-1.053614	-0.857069
O	3.171470	-1.029182	-0.814752
N	-2.485127	0.606544	-1.130412
N	-2.554688	-0.874578	0.694042
C	-4.548811	0.437276	0.129804
C	-4.596272	1.954103	0.350260
C	-5.140802	-0.274400	1.342473
C	-5.361330	0.081748	-1.121643
C	-3.107463	0.026172	-0.105921
C	2.484810	2.337667	-0.404105
C	-0.580856	-0.671542	-0.581929
C	-1.234061	0.264548	-1.367107
C	-1.298065	-1.221570	0.463711
C	1.610410	3.025223	0.625723
C	3.921803	2.162864	0.049761
C	3.880917	-2.115690	-0.205036
C	3.097780	-3.408066	-0.233004
H	-5.627906	2.279578	0.495349
H	-4.188032	2.492182	-0.504327
H	-4.030394	2.244526	1.237192
H	-5.134575	-1.357114	1.221807
H	-4.591726	-0.045758	2.255452
H	-6.175618	0.042959	1.482632
H	-6.401488	0.386682	-0.993772
H	-5.352789	-0.993775	-1.307694
H	-4.967150	0.581973	-2.005511
H	2.481826	2.929042	-1.321640
H	-0.730481	0.735474	-2.205119
H	-0.849103	-1.955782	1.123767
H	1.602731	2.485829	1.571503
H	1.988767	4.031282	0.809750
H	0.583768	3.115545	0.271069
H	3.986923	1.606012	0.984689
H	4.362274	3.145528	0.219743
H	4.522311	1.656422	-0.705179
H	4.801137	-2.204395	-0.780803
H	4.145661	-1.847081	0.820168
H	2.786045	-3.664539	-1.244393
H	3.723214	-4.217236	0.144750
H	2.213576	-3.353317	0.401431

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	1.917455
P2	O3	1.586521
P2	O4	1.626825
P2	O5	1.591864
O3	C13	1.446071
O4	C14	1.368628
O5	C19	1.433725
N6	C15	1.318390
N6	C12	1.331809
N7	C16	1.323842
N7	C12	1.325463
C8	C11	1.533854
C8	C9	1.533498
C8	C12	1.517253
C8	C10	1.525615
C9	H22	1.089269
C9	H21	1.091446
C9	H23	1.091426
C10	H24	1.089435
C10	H26	1.091424
C10	H25	1.089629
C11	H29	1.089415
C11	H27	1.091451
C11	H28	1.091530
C13	C18	1.517069
C13	H30	1.091606
C13	C17	1.515868
C14	C16	1.382130
C14	C15	1.385441
C15	H31	1.085186
C16	H32	1.084577
C17	H35	1.089923
C17	H34	1.090493
C17	H33	1.088809
C18	H37	1.090200
C18	H38	1.089508
C18	H36	1.090145
C19	H40	1.092375
C19	C20	1.511397
C19	H39	1.089119
C20	H41	1.088974
C20	H42	1.090239
C20	H43	1.089643

Total SCF energy

	Value	Units
Total Energy	-1584.17424050	Eh
Nuclear Repulsion	2025.72684745	Eh
Electronic Energy	-3609.90108794	Eh
One Electron Energy	-6200.21898565	Eh
Two Electron Energy	2590.31789770	Eh
Potential Energy	-3163.14073691	Eh
Kinetic Energy	1578.96649641	Eh
Virial Ratio	2.00329820
Dispersion correction	-0.021453925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.94492	13.15381	1.20889
y	8.03255	-7.80034	0.23221
z	1.97479	-2.44908	-0.47429
μ [Debye]			3.35314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.1742405	Eh
Final Single Point Energy	-1584.19569442
Nuclear Repulsion	2025.72684745	Eh
Dispersion correction	-0.021453925	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License