Isofenphos_CONF51_water

Title:	Isofenphos_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382889
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H24NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Isofenphos_CONF51_water
S	2.526628	1.895433	-0.634983
P	1.400427	0.421455	-0.117021
O	0.417342	0.749431	1.156439
O	0.288313	-0.045410	-1.169815
O	-2.777169	-1.157364	-0.256818
O	-1.261811	-1.448249	1.362599
N	2.183588	-0.955038	0.322507
C	3.428427	-0.966235	1.099108
C	3.199043	-0.618018	2.562861
C	4.078760	-2.330538	0.946779
C	-0.755232	1.445992	1.022244
C	-1.942835	0.756702	0.769706
C	0.464108	0.053121	-2.594882
C	-2.876551	-2.583409	-0.508348
C	-0.743912	2.825425	1.140093
C	-3.123985	1.482887	0.639066
C	-1.940096	-0.726524	0.668527
C	-1.933262	3.530478	1.026936
C	-3.122725	2.861751	0.776938
C	-1.747152	-3.023273	-1.418946
C	-4.239173	-2.810108	-1.123069
C	1.429816	-0.971249	-3.134147
H	4.082700	-0.215173	0.652751
H	1.561722	-1.726772	0.550507
H	2.489582	-1.309976	3.021000
H	2.810237	0.394231	2.681487
H	4.133413	-0.677796	3.121967
H	3.445962	-3.115414	1.367222
H	4.266370	-2.568370	-0.100205
H	5.031787	-2.356019	1.474581
H	-0.532491	-0.096447	-3.006911
H	0.784277	1.065625	-2.848138
H	-2.816208	-3.112886	0.444286
H	0.189132	3.339514	1.328784
H	-4.055399	0.968427	0.444346
H	-1.926070	4.607322	1.129913
H	-4.049044	3.412299	0.687991
H	-1.784284	-2.495636	-2.373519
H	-0.765793	-2.867575	-0.971165
H	-1.845996	-4.089438	-1.623296
H	-4.344350	-2.287398	-2.074743
H	-5.038004	-2.484851	-0.456291
H	-4.376524	-3.874821	-1.309641
H	1.137513	-1.984623	-2.858300
H	2.448309	-0.794443	-2.788796
H	1.435945	-0.909044	-4.222548

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	1.925935
P2	O4	1.600980
P2	O3	1.641866
P2	N7	1.643551
O3	C11	1.370451
O4	C13	1.439246
O5	C17	1.320067
O5	C14	1.451464
O6	C17	1.209419
N7	H24	1.016993
N7	C8	1.467262
C8	C10	1.519033
C8	H23	1.091514
C8	C9	1.521987
C9	H27	1.090514
C9	H26	1.090821
C9	H25	1.091802
C10	H28	1.092353
C10	H30	1.089718
C10	H29	1.089925
C11	C12	1.396172
C11	C15	1.384504
C12	C16	1.392669
C12	C17	1.486676
C13	H32	1.091701
C13	C22	1.507558
C13	H31	1.088737
C14	C21	1.511957
C14	H33	1.091558
C14	C20	1.515985
C15	H34	1.081879
C15	C18	1.387248
C16	H35	1.081719
C16	C19	1.385740
C18	H36	1.081780
C18	C19	1.387270
C19	H37	1.081241
C20	H40	1.090063
C20	H38	1.091325
C20	H39	1.089869
C21	H42	1.090191
C21	H41	1.090858
C21	H43	1.089628
C22	H45	1.089888
C22	H46	1.090194
C22	H44	1.090165

Solvation input


CPCM Dielectric	-0.03181635Eh
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	-1681.49925993	Eh
Nuclear Repulsion	2374.59215632	Eh
Electronic Energy	-4056.09141625	Eh
One Electron Energy	-7031.25320519	Eh
Two Electron Energy	2975.16178894	Eh
Potential Energy	-3357.34964099	Eh
Kinetic Energy	1675.85038106	Eh
Virial Ratio	2.00337075
Dispersion correction	-0.026108169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.66212	-3.08919	-1.42706
y	-21.82030	20.47779	-1.34251
z	-7.90747	6.85162	-1.05585
μ [Debye]			5.65723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.49925993	Eh
Final Single Point Energy	-1681.5253681
CPCM Dielectric	-0.03181635	Eh
Nuclear Repulsion	2374.59215632	Eh
Dispersion correction	-0.026108169	Eh

Report data

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