butamifos_CONF207_water

Title:	butamifos_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378611
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_CONF207_water
S	0.220395	2.456675	1.529010
P	0.805451	0.814727	0.709689
O	-0.137154	-0.503986	1.017284
O	0.757865	0.759500	-0.894417
O	0.185595	-2.392285	-0.934008
O	-0.761784	-1.671075	-2.705898
N	2.252194	0.273880	1.235987
N	-0.681933	-1.771249	-1.502261
C	3.015509	-0.844323	0.671906
C	4.005703	-0.360692	-0.386608
C	3.690544	-1.595199	1.808623
C	4.694041	-1.495719	-1.129528
C	-1.409942	-0.544269	0.524171
C	0.549108	1.908362	-1.739477
C	-1.704005	-1.132963	-0.706873
C	-2.432814	0.043956	1.245772
C	-3.743537	0.043766	0.775899
C	-2.999420	-1.121258	-1.200417
C	-4.011091	-0.542829	-0.458863
C	-0.895155	2.016347	-2.157217
C	-4.833406	0.655417	1.596993
H	2.304489	-1.519392	0.192440
H	4.751279	0.283737	0.089933
H	3.470993	0.263277	-1.106292
H	2.792076	0.944755	1.766644
H	2.958095	-1.942392	2.536972
H	4.408531	-0.954221	2.325335
H	4.228180	-2.468032	1.440335
H	5.331396	-2.093033	-0.477303
H	3.963104	-2.167100	-1.584816
H	5.324267	-1.107896	-1.930085
H	1.199115	1.760787	-2.600935
H	0.875245	2.813622	-1.225665
H	-2.197491	0.510112	2.194044
H	-3.222973	-1.575691	-2.155761
H	-5.021172	-0.550398	-0.846343
H	-1.220966	1.137071	-2.712440
H	-1.013440	2.883024	-2.808627
H	-1.551501	2.152193	-1.296718
H	-4.512666	1.595351	2.045118
H	-5.115649	-0.010559	2.414559
H	-5.724786	0.843782	1.001372

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	1.926025
P2	O4	1.605762
P2	N7	1.631738
P2	O3	1.649886
O3	C13	1.365567
O4	C14	1.441385
O5	N8	1.208802
O6	N8	1.210435
N7	H25	1.011505
N7	C9	1.466702
N8	C15	1.443843
C9	C10	1.528017
C9	C11	1.520399
C9	H22	1.091401
C10	H23	1.094652
C10	H24	1.092336
C10	C12	1.521192
C11	H28	1.089278
C11	H26	1.089732
C11	H27	1.092405
C12	H31	1.090176
C12	H29	1.090139
C12	H30	1.091929
C13	C15	1.395888
C13	C16	1.383107
C14	H32	1.089219
C14	H33	1.090809
C14	C20	1.507336
C15	C18	1.386298
C16	H34	1.082542
C16	C17	1.392399
C17	C21	1.495368
C17	C19	1.392952
C18	H35	1.081280
C18	C19	1.381289
C19	H36	1.081879
C20	H37	1.089748
C20	H38	1.090622
C20	H39	1.090735
C21	H41	1.091604
C21	H42	1.088487
C21	H40	1.089572

Solvation input


CPCM Dielectric	-0.02804952Eh
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	-1658.11226993	Eh
Nuclear Repulsion	2231.30899185	Eh
Electronic Energy	-3889.42126178	Eh
One Electron Energy	-6713.35095844	Eh
Two Electron Energy	2823.92969667	Eh
Potential Energy	-3310.84624414	Eh
Kinetic Energy	1652.73397420	Eh
Virial Ratio	2.00325418
Dispersion correction	-0.024356529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.91283	-11.73171	-0.81888
y	0.60960	-0.04250	0.56710
z	-2.98109	3.02292	0.04183
μ [Debye]			2.53406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1658.11226993	Eh
Final Single Point Energy	-1658.13662646
CPCM Dielectric	-0.02804952	Eh
Nuclear Repulsion	2231.30899185	Eh
Dispersion correction	-0.024356529	Eh

Report data

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