Tebupirimfos_CONF161_water

Title:	Tebupirimfos_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392888
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_CONF161_water
S	1.830957	-0.603904	2.318347
P	2.090223	-0.224421	0.461256
O	2.335579	1.308737	0.160394
O	0.852040	-0.654588	-0.513430
O	3.272513	-0.958980	-0.302742
N	-2.265970	0.873022	0.578174
N	-2.693173	-0.895724	-0.900383
C	-4.586759	0.345677	-0.019459
C	-4.912485	1.559167	0.845963
C	-5.246919	-0.895250	0.592799
C	-5.144691	0.576956	-1.428158
C	-3.092903	0.103526	-0.112929
C	2.479464	1.862315	-1.188571
C	-0.464849	-0.362132	-0.316581
C	-0.960029	0.652358	0.480386
C	-1.398940	-1.128607	-0.997066
C	1.426273	2.933002	-1.351723
C	3.890791	2.383962	-1.324484
C	3.743490	-2.277734	0.053924
C	2.778137	-3.366671	-0.340750
H	-4.564520	1.440504	1.872138
H	-5.994576	1.696444	0.879652
H	-4.478308	2.476764	0.447866
H	-4.861644	-1.098631	1.593881
H	-6.324338	-0.741461	0.676898
H	-5.085617	-1.783475	-0.017984
H	-4.684220	1.446908	-1.900555
H	-6.219943	0.757638	-1.377688
H	-4.983108	-0.283607	-2.076414
H	2.310096	1.074091	-1.925534
H	-0.317810	1.312807	1.050987
H	-1.078519	-1.942316	-1.639711
H	0.419675	2.525986	-1.251636
H	1.555367	3.731817	-0.619983
H	1.508197	3.371715	-2.346110
H	4.093188	3.173671	-0.599679
H	4.028387	2.800350	-2.322286
H	4.625143	1.589712	-1.191321
H	4.687628	-2.381593	-0.476245
H	3.952330	-2.303064	1.124617
H	1.855225	-3.329421	0.238459
H	2.530411	-3.320812	-1.400820
H	3.245682	-4.332474	-0.148512

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	1.913116
P2	O3	1.581547
P2	O4	1.633448
P2	O5	1.587791
O3	C13	1.465216
O4	C14	1.363260
O5	C19	1.445041
N6	C15	1.328058
N6	C12	1.324223
N7	C12	1.333555
N7	C16	1.318568
C8	C11	1.532714
C8	C9	1.525651
C8	C12	1.516239
C8	C10	1.533157
C9	H21	1.090044
C9	H22	1.091284
C9	H23	1.090401
C10	H26	1.089962
C10	H25	1.091584
C10	H24	1.091772
C11	H27	1.091792
C11	H28	1.091494
C11	H29	1.089456
C13	H30	1.092290
C13	C18	1.510772
C13	C17	1.510695
C14	C16	1.386748
C14	C15	1.381865
C15	H31	1.083616
C16	H32	1.085258
C17	H33	1.090376
C17	H35	1.089948
C17	H34	1.090969
C18	H38	1.089880
C18	H37	1.089918
C18	H36	1.090847
C19	H40	1.091164
C19	C20	1.507799
C19	H39	1.087779
C20	H43	1.090105
C20	H42	1.089596
C20	H41	1.090246

Solvation input


CPCM Dielectric	-0.02454584Eh
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	-1584.18586007	Eh
Nuclear Repulsion	2009.14133244	Eh
Electronic Energy	-3593.32719251	Eh
One Electron Energy	-6167.05895174	Eh
Two Electron Energy	2573.73175922	Eh
Potential Energy	-3163.09356965	Eh
Kinetic Energy	1578.90770957	Eh
Virial Ratio	2.00334291
Dispersion correction	-0.021466579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.13586	16.37419	1.23833
y	5.53053	-5.69263	-0.16210
z	-11.24545	9.10755	-2.13789
μ [Debye]			6.29336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.18586007	Eh
Final Single Point Energy	-1584.20732665
CPCM Dielectric	-0.02454584	Eh
Nuclear Repulsion	2009.14133244	Eh
Dispersion correction	-0.021466579	Eh

Report data

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