butamifos_CONF41_water

Title:	butamifos_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378601
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H21N2O4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
butamifos_CONF41_water
S	0.786721	2.062402	1.862725
P	0.898693	1.251056	0.117808
O	-0.551040	0.954592	-0.610768
O	1.520384	2.176608	-1.029990
O	-1.418017	-1.974060	-3.242680
O	0.116005	-0.635822	-2.618662
N	1.654776	-0.194133	0.058400
N	-0.897951	-1.264881	-2.410499
C	2.674434	-0.659455	0.998478
C	2.459478	-2.140985	1.287955
C	4.072408	-0.369784	0.475537
C	1.105024	-2.453143	1.904594
C	-1.336122	-0.095715	-0.252646
C	1.369691	3.610477	-1.046795
C	-1.529572	-1.182617	-1.112463
C	-2.019722	-0.061917	0.951650
C	-2.862522	-1.098523	1.337206
C	-2.375386	-2.221411	-0.738754
C	-3.016413	-2.188507	0.481198
C	-0.038617	4.057899	-1.354235
C	-3.614584	-1.021740	2.626473
H	2.524182	-0.105132	1.927240
H	3.254222	-2.464799	1.964618
H	2.594442	-2.713102	0.364054
H	1.664871	-0.667246	-0.838898
H	4.214119	0.699809	0.314682
H	4.251793	-0.880621	-0.472806
H	4.829413	-0.705661	1.185141
H	0.940880	-1.870883	2.813317
H	0.284216	-2.233757	1.220366
H	1.034256	-3.507482	2.173201
H	2.058560	3.950389	-1.818130
H	1.707399	4.016830	-0.091595
H	-1.895093	0.800320	1.594099
H	-2.517944	-3.069262	-1.393204
H	-3.655290	-3.013755	0.766397
H	-0.734581	3.808719	-0.552982
H	-0.405860	3.627548	-2.285732
H	-0.043090	5.142831	-1.463644
H	-3.050872	-0.486600	3.389018
H	-3.859730	-2.012757	3.004702
H	-4.555018	-0.485674	2.481705

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	1.927578
P2	N7	1.632104
P2	O4	1.600183
P2	O3	1.649376
O3	C13	1.359320
O4	C14	1.441864
O5	N8	1.210755
O6	N8	1.211261
N7	C9	1.462865
N7	H25	1.014437
N8	C15	1.445894
C9	C11	1.520430
C9	C10	1.524773
C9	H22	1.091993
C10	C12	1.520602
C10	H23	1.092862
C10	H24	1.095046
C11	H26	1.090865
C11	H28	1.090600
C11	H27	1.092011
C12	H30	1.090882
C12	H29	1.091672
C12	H31	1.090316
C13	C16	1.385200
C13	C15	1.399308
C14	H33	1.091594
C14	H32	1.088595
C14	C20	1.509317
C15	C18	1.390738
C16	H34	1.082463
C16	C17	1.390510
C17	C19	1.394452
C17	C21	1.494558
C18	C19	1.378507
C18	H35	1.080499
C19	H36	1.081913
C20	H38	1.089842
C20	H39	1.090444
C20	H37	1.090166
C21	H41	1.088700
C21	H42	1.092127
C21	H40	1.088862

Solvation input


CPCM Dielectric	-0.02736299Eh
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	-1658.11133942	Eh
Nuclear Repulsion	2224.63080315	Eh
Electronic Energy	-3882.74214258	Eh
One Electron Energy	-6699.65054256	Eh
Two Electron Energy	2816.90839998	Eh
Potential Energy	-3310.85033384	Eh
Kinetic Energy	1652.73899442	Eh
Virial Ratio	2.00325057
Dispersion correction	-0.023665489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.95985	-7.58619	-0.62635
y	-4.38331	3.53495	-0.84835
z	13.59469	-12.30315	1.29154
μ [Debye]			4.23810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11133942	Eh
Final Single Point Energy	-1658.13500491
CPCM Dielectric	-0.02736299	Eh
Nuclear Repulsion	2224.63080315	Eh
Dispersion correction	-0.023665489	Eh

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