Tebupirimfos_CONF391_octanol

Title:	Tebupirimfos_CONF391_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392992
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_CONF391_octanol
S	1.763005	-0.320207	2.359176
P	2.022371	-0.168432	0.467622
O	2.179861	1.332805	-0.004567
O	0.835167	-0.807371	-0.456527
O	3.260907	-0.918815	-0.186604
N	-2.557979	-0.783958	0.783666
N	-2.417135	0.594497	-1.111743
C	-4.583005	0.307488	0.005025
C	-5.336509	-1.025336	-0.068812
C	-5.081404	1.226777	-1.106156
C	-4.852109	0.965689	1.362972
C	-3.095442	0.032627	-0.120789
C	2.441027	1.772341	-1.372783
C	-0.486525	-0.496099	-0.303318
C	-1.268030	-1.052430	0.697544
C	-1.121255	0.333227	-1.205303
C	1.572926	2.986829	-1.613507
C	3.915218	2.081317	-1.516505
C	3.784138	-2.166102	0.315546
C	2.899736	-3.343649	-0.009148
H	-6.411218	-0.852705	0.015263
H	-5.044595	-1.700598	0.735209
H	-5.158238	-1.535098	-1.017960
H	-4.588855	2.199394	-1.089225
H	-4.930711	0.794426	-2.095889
H	-6.152296	1.398327	-0.982630
H	-4.542387	0.326947	2.190249
H	-5.919714	1.163661	1.476633
H	-4.328297	1.918896	1.458627
H	2.158155	0.977025	-2.067805
H	-0.843455	-1.731545	1.428595
H	-0.576264	0.780408	-2.030394
H	1.845963	3.806967	-0.947667
H	1.705108	3.330909	-2.639602
H	0.515473	2.765659	-1.470873
H	4.224311	2.859446	-0.816990
H	4.112272	2.442488	-2.526521
H	4.537382	1.201866	-1.354582
H	4.756441	-2.267558	-0.163395
H	3.946418	-2.079090	1.391732
H	3.414003	-4.258273	0.288552
H	1.953060	-3.311777	0.530494
H	2.693749	-3.410464	-1.077414

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	1.915276
P2	O3	1.581606
P2	O4	1.634548
P2	O5	1.589043
O3	C13	1.460621
O4	C14	1.366467
O5	C19	1.442792
N6	C15	1.320402
N6	C12	1.331809
N7	C16	1.325262
N7	C12	1.325816
C8	C12	1.517966
C8	C9	1.532854
C8	C11	1.532862
C8	C10	1.525850
C9	H21	1.091728
C9	H23	1.092026
C9	H22	1.089790
C10	H24	1.090355
C10	H25	1.090508
C10	H26	1.091557
C11	H27	1.090095
C11	H29	1.091848
C11	H28	1.091738
C13	H30	1.093435
C13	C18	1.513064
C13	C17	1.512127
C14	C15	1.386355
C14	C16	1.379942
C15	H31	1.084388
C16	H32	1.085247
C17	H35	1.089710
C17	H34	1.090291
C17	H33	1.091109
C18	H37	1.090599
C18	H36	1.091029
C18	H38	1.089377
C19	H40	1.091825
C19	C20	1.508048
C19	H39	1.088600
C20	H41	1.090703
C20	H43	1.089994
C20	H42	1.090149

Solvation input


CPCM Dielectric	-0.02215760Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19522891	Eh
Nuclear Repulsion	2008.98463638	Eh
Electronic Energy	-3593.17986529	Eh
One Electron Energy	-6166.77762330	Eh
Two Electron Energy	2573.59775800	Eh
Potential Energy	-3163.09572185	Eh
Kinetic Energy	1578.90049294	Eh
Virial Ratio	2.00335343
Dispersion correction	-0.021493531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.80735	15.04857	1.24122
y	4.67963	-5.01818	-0.33854
z	-10.92491	8.96167	-1.96324
μ [Debye]			5.96621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19522891	Eh
Final Single Point Energy	-1584.21672244
CPCM Dielectric	-0.0221576	Eh
Nuclear Repulsion	2008.98463638	Eh
Dispersion correction	-0.021493531	Eh

Report data

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