Tebupirimfos_CONF215_water

Title:	Tebupirimfos_CONF215_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392866
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_CONF215_water
S	1.591656	-0.735858	1.835598
P	1.823924	-0.495011	-0.053750
O	1.951302	0.990250	-0.594848
O	0.593688	-1.037815	-0.974019
O	3.032876	-1.235344	-0.767102
N	-2.481089	0.864891	-1.020033
N	-2.740091	-0.981692	0.411630
C	-4.617983	0.532232	0.137332
C	-5.563037	-0.618857	-0.225252
C	-5.037619	1.779827	-0.634118
C	-4.715419	0.820728	1.639945
C	-3.193757	0.122410	-0.182975
C	2.507118	2.093115	0.176569
C	-0.688337	-0.630298	-0.693754
C	-1.232546	0.494843	-1.275546
C	-1.498490	-1.356057	0.162064
C	4.016623	2.007925	0.182592
C	1.981085	3.356858	-0.462015
C	3.513492	-2.530316	-0.332516
C	4.722586	-2.376868	0.551657
H	-6.594449	-0.334886	-0.009031
H	-5.341366	-1.521931	0.342276
H	-5.502928	-0.863720	-1.287530
H	-4.415336	2.642082	-0.395204
H	-5.003571	1.628310	-1.713185
H	-6.065749	2.034621	-0.370892
H	-5.729311	1.136555	1.892424
H	-4.035854	1.621927	1.936665
H	-4.482683	-0.059351	2.238871
H	2.126145	2.012405	1.197799
H	-0.660897	1.104507	-1.966750
H	-1.134892	-2.258461	0.640954
H	4.425194	2.861912	0.723001
H	4.372627	1.105663	0.682080
H	4.418730	2.026983	-0.831094
H	2.320496	4.218966	0.111708
H	0.890811	3.371717	-0.472453
H	2.342541	3.470378	-1.485027
H	2.719202	-3.080044	0.174425
H	3.757051	-3.067594	-1.247062
H	4.475000	-1.874731	1.486189
H	5.113365	-3.365350	0.794138
H	5.513349	-1.818512	0.051451

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	1.918747
P2	O4	1.629421
P2	O3	1.585879
P2	O5	1.586987
O3	C13	1.456134
O4	C14	1.374120
O5	C19	1.448036
N6	C15	1.327058
N6	C12	1.326590
N7	C16	1.320608
N7	C12	1.333570
C8	C11	1.533157
C8	C10	1.525688
C8	C12	1.516236
C8	C9	1.532841
C9	H23	1.091790
C9	H21	1.091422
C9	H22	1.089389
C10	H26	1.091448
C10	H24	1.089862
C10	H25	1.090185
C11	H27	1.091544
C11	H28	1.091683
C11	H29	1.089687
C13	H30	1.092962
C13	C17	1.511919
C13	C18	1.510479
C14	C15	1.378618
C14	C16	1.384015
C15	H31	1.084544
C16	H32	1.084376
C17	H34	1.091010
C17	H33	1.090076
C17	H35	1.090694
C18	H36	1.089765
C18	H37	1.090425
C18	H38	1.090913
C19	H39	1.090911
C19	H40	1.088294
C19	C20	1.505728
C20	H42	1.090230
C20	H41	1.089399
C20	H43	1.089621

Solvation input


CPCM Dielectric	-0.02153538Eh
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	-1584.18621993	Eh
Nuclear Repulsion	2004.84065182	Eh
Electronic Energy	-3589.02687175	Eh
One Electron Energy	-6158.97229972	Eh
Two Electron Energy	2569.94542797	Eh
Potential Energy	-3163.11296644	Eh
Kinetic Energy	1578.92674651	Eh
Virial Ratio	2.00333104
Dispersion correction	-0.020900631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.66774	9.17431	1.50657
y	11.12141	-10.94355	0.17786
z	2.14563	-2.57074	-0.42512
μ [Debye]			4.00452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18621993	Eh
Final Single Point Energy	-1584.20712056
CPCM Dielectric	-0.02153538	Eh
Nuclear Repulsion	2004.84065182	Eh
Dispersion correction	-0.020900631	Eh

Report data

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