Tebupirimfos_CONF196_water

Title:	Tebupirimfos_CONF196_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392876
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_CONF196_water
S	1.540321	0.235481	1.932678
P	1.764450	-0.033538	0.046032
O	3.039295	0.586384	-0.659484
O	0.593088	0.599893	-0.893260
O	1.772977	-1.533134	-0.475309
N	-2.728944	0.915709	0.487894
N	-2.700231	-0.881566	-1.026396
C	-4.782079	-0.335788	0.150331
C	-5.560954	0.976426	0.015955
C	-4.884238	-0.843341	1.594331
C	-5.395914	-1.371766	-0.787158
C	-3.318127	-0.090402	-0.158863
C	3.546146	1.917403	-0.339087
C	-0.729939	0.350208	-0.624300
C	-1.447965	1.138118	0.258758
C	-1.411254	-0.667770	-1.257308
C	4.771610	1.763048	0.532273
C	3.827859	2.608546	-1.652879
C	2.361143	-2.615561	0.281968
C	3.868149	-2.552387	0.309545
H	-5.492361	1.377168	-0.997246
H	-5.199940	1.737769	0.705809
H	-6.616364	0.803826	0.233322
H	-5.928807	-1.027992	1.851135
H	-4.338880	-1.779655	1.726771
H	-4.489386	-0.118464	2.306298
H	-6.450410	-1.499594	-0.537587
H	-4.917356	-2.346281	-0.699199
H	-5.340966	-1.061408	-1.831021
H	2.774834	2.468873	0.205377
H	-0.978215	1.966734	0.776572
H	-0.915259	-1.315357	-1.972218
H	5.176770	2.746638	0.769952
H	4.530694	1.265697	1.471761
H	5.548464	1.192042	0.021958
H	4.185385	3.620024	-1.461499
H	2.928625	2.681588	-2.264463
H	4.596313	2.082141	-2.220803
H	1.947140	-2.610624	1.291626
H	2.018115	-3.517544	-0.220407
H	4.243757	-3.447963	0.805011
H	4.287994	-2.525800	-0.695637
H	4.237199	-1.691295	0.867441

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	1.918864
P2	O4	1.629599
P2	O3	1.583441
P2	O5	1.587658
O3	C13	1.459851
O4	C14	1.372983
O5	C19	1.446048
N6	C15	1.320180
N6	C12	1.333301
N7	C16	1.326835
N7	C12	1.326782
C8	C12	1.516236
C8	C9	1.531864
C8	C10	1.534009
C8	C11	1.526083
C9	H21	1.091730
C9	H23	1.091297
C9	H22	1.088978
C10	H25	1.091622
C10	H24	1.091407
C10	H26	1.090070
C11	H28	1.089236
C11	H29	1.090409
C11	H27	1.091140
C13	C18	1.510990
C13	C17	1.511574
C13	H30	1.093381
C14	C15	1.384252
C14	C16	1.378829
C15	H31	1.084159
C16	H32	1.084655
C17	H35	1.090858
C17	H33	1.089998
C17	H34	1.089971
C18	H36	1.089743
C18	H38	1.090945
C18	H37	1.089950
C19	C20	1.508582
C19	H40	1.087944
C19	H39	1.091253
C20	H43	1.090379
C20	H41	1.090240
C20	H42	1.089664

Solvation input


CPCM Dielectric	-0.02165074Eh
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	-1584.18648712	Eh
Nuclear Repulsion	1994.80537518	Eh
Electronic Energy	-3578.99186231	Eh
One Electron Energy	-6138.93027011	Eh
Two Electron Energy	2559.93840780	Eh
Potential Energy	-3163.10929622	Eh
Kinetic Energy	1578.92280910	Eh
Virial Ratio	2.00333371
Dispersion correction	-0.020662297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.52241	7.10154	1.57913
y	-1.16382	1.11640	-0.04741
z	-0.22624	-0.32899	-0.55522
μ [Debye]			4.25640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18648712	Eh
Final Single Point Energy	-1584.20714942
CPCM Dielectric	-0.02165074	Eh
Nuclear Repulsion	1994.80537518	Eh
Dispersion correction	-0.020662297	Eh

Report data

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