Tebupirimfos_CONF298_water

Title:	Tebupirimfos_CONF298_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392848
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_CONF298_water
S	1.885654	0.559986	1.911179
P	1.821028	0.465716	-0.005884
O	2.871755	1.307522	-0.838594
O	0.519828	1.137019	-0.716567
O	1.878717	-0.998369	-0.632162
N	-2.663351	0.492656	0.872401
N	-2.562248	-0.689127	-1.157007
C	-4.569064	-0.871052	0.241173
C	-5.518968	0.287302	0.563288
C	-4.472481	-1.804562	1.454379
C	-5.123955	-1.651630	-0.947208
C	-3.184221	-0.324268	-0.042524
C	4.283473	1.323693	-0.470417
C	-0.731007	0.627356	-0.469074
C	-1.449243	0.970084	0.662951
C	-1.338050	-0.225453	-1.366763
C	5.075868	1.036144	-1.724153
C	4.594271	2.669752	0.142354
C	1.844690	-2.221855	0.136660
C	0.434599	-2.689094	0.390426
H	-6.524107	-0.097607	0.743414
H	-5.578776	0.994929	-0.265928
H	-5.209408	0.834652	1.452449
H	-5.453398	-2.227147	1.679281
H	-3.788903	-2.634547	1.265166
H	-4.125652	-1.277522	2.343308
H	-5.207403	-1.031100	-1.840274
H	-6.124064	-2.014713	-0.704972
H	-4.511747	-2.517769	-1.197042
H	4.471206	0.536467	0.265385
H	-1.041052	1.649418	1.402663
H	-0.834283	-0.530562	-2.277552
H	4.823229	0.060724	-2.139611
H	4.903370	1.797646	-2.486058
H	6.139744	1.033623	-1.487748
H	5.644989	2.707556	0.429555
H	3.996721	2.845681	1.036715
H	4.408899	3.477753	-0.566830
H	2.394360	-2.944795	-0.463475
H	2.386243	-2.079679	1.072509
H	-0.109110	-2.851151	-0.540017
H	0.471289	-3.639571	0.923883
H	-0.124550	-1.983456	1.006714

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	1.920467
P2	O5	1.593454
P2	O3	1.583057
P2	O4	1.627526
O3	C13	1.459028
O4	C14	1.373171
O5	C19	1.445394
N6	C15	1.321312
N6	C12	1.332576
N7	C12	1.327420
N7	C16	1.325765
C8	C10	1.533831
C8	C11	1.526255
C8	C12	1.515667
C8	C9	1.532273
C9	H22	1.091747
C9	H23	1.089049
C9	H21	1.091286
C10	H26	1.090072
C10	H24	1.091493
C10	H25	1.091767
C11	H29	1.089685
C11	H27	1.090682
C11	H28	1.091204
C13	C18	1.511277
C13	C17	1.510771
C13	H30	1.093788
C14	C15	1.383765
C14	C16	1.378996
C15	H31	1.084107
C16	H32	1.084624
C17	H34	1.090935
C17	H35	1.089828
C17	H33	1.089897
C18	H38	1.090949
C18	H36	1.089918
C18	H37	1.089908
C19	H40	1.090554
C19	C20	1.507006
C19	H39	1.088550
C20	H43	1.091047
C20	H42	1.090564
C20	H41	1.089773

Solvation input


CPCM Dielectric	-0.02224554Eh
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	-1584.18521594	Eh
Nuclear Repulsion	2016.01740998	Eh
Electronic Energy	-3600.20262591	Eh
One Electron Energy	-6181.05321408	Eh
Two Electron Energy	2580.85058817	Eh
Potential Energy	-3163.10905482	Eh
Kinetic Energy	1578.92383888	Eh
Virial Ratio	2.00333226
Dispersion correction	-0.021993521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.87107	11.29989	1.42882
y	-10.23023	9.23274	-0.99750
z	-0.70981	0.13555	-0.57426
μ [Debye]			4.66357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18521594	Eh
Final Single Point Energy	-1584.20720946
CPCM Dielectric	-0.02224554	Eh
Nuclear Repulsion	2016.01740998	Eh
Dispersion correction	-0.021993521	Eh

Report data

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