Isofenphos_CONF119_gas

Title:	Isofenphos_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382945
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_CONF119_gas
S	2.702191	1.928517	0.823743
P	1.489986	0.526323	0.312011
O	0.170241	0.345477	1.255552
O	0.736307	0.745282	-1.087737
O	-3.190711	-1.350095	-0.521357
O	-1.008025	-1.619861	-0.158390
N	2.133688	-0.984640	0.295661
C	3.409887	-1.365097	0.891330
C	3.272030	-1.695175	2.371457
C	4.002836	-2.521809	0.099188
C	-0.970584	1.054489	1.047240
C	-2.066665	0.458269	0.416728
C	1.372028	1.391383	-2.188907
C	-3.314588	-2.670885	-1.074108
C	-1.035537	2.360771	1.509809
C	-3.232736	1.214519	0.277782
C	-1.996440	-0.934155	-0.105740
C	-2.198499	3.091897	1.348605
C	-3.300569	2.518454	0.731458
C	-2.891096	-2.673783	-2.531646
C	-4.765570	-3.068066	-0.890655
C	2.454571	0.544094	-2.822192
H	4.068614	-0.501027	0.789976
H	1.460046	-1.731536	0.174757
H	4.234878	-1.973812	2.801481
H	2.582749	-2.527365	2.526998
H	2.894878	-0.834198	2.923035
H	4.117896	-2.259023	-0.951980
H	4.982943	-2.792120	0.491829
H	3.371272	-3.411211	0.158766
H	0.570899	1.588872	-2.901100
H	1.779645	2.352245	-1.864095
H	-2.674625	-3.352233	-0.508282
H	-0.166498	2.788914	1.991622
H	-4.096766	0.778311	-0.201122
H	-2.242749	4.111699	1.707423
H	-4.213247	3.085039	0.606961
H	-3.505103	-1.989024	-3.118320
H	-1.846073	-2.391917	-2.648687
H	-3.012736	-3.673406	-2.950264
H	-4.922731	-4.080328	-1.262856
H	-5.433327	-2.403309	-1.440014
H	-5.052938	-3.050463	0.160209
H	3.301981	0.409384	-2.150475
H	2.821807	1.038051	-3.722928
H	2.077082	-0.438831	-3.103990

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	1.922878
P2	O3	1.632391
P2	O4	1.604765
P2	N7	1.642446
O3	C11	1.359255
O4	C13	1.426241
O5	C17	1.331175
O5	C14	1.437138
O6	C17	1.204130
N7	H24	1.013047
N7	C8	1.458853
C8	H23	1.091243
C8	C9	1.522738
C8	C10	1.522189
C9	H25	1.090704
C9	H27	1.089846
C9	H26	1.091715
C10	H29	1.089883
C10	H30	1.092455
C10	H28	1.089610
C11	C15	1.387286
C11	C12	1.398005
C12	C16	1.396761
C12	C17	1.488875
C13	H31	1.089967
C13	C22	1.513555
C13	H32	1.093119
C14	H33	1.092679
C14	C21	1.515505
C14	C20	1.517818
C15	H34	1.081979
C15	C18	1.383117
C16	C19	1.382270
C16	H35	1.079896
C18	C19	1.387179
C18	H36	1.081991
C19	H37	1.081434
C20	H40	1.090543
C20	H39	1.088678
C20	H38	1.090911
C21	H41	1.089912
C21	H43	1.089590
C21	H42	1.090686
C22	H44	1.089704
C22	H46	1.089977
C22	H45	1.090954

Total SCF energy

	Value	Units
Total Energy	-1681.48899925	Eh
Nuclear Repulsion	2333.17200059	Eh
Electronic Energy	-4014.66099984	Eh
One Electron Energy	-6947.43824444	Eh
Two Electron Energy	2932.77724459	Eh
Potential Energy	-3357.39310545	Eh
Kinetic Energy	1675.90410620	Eh
Virial Ratio	2.00333247
Dispersion correction	-0.023804548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.09795	-2.19075	-1.09280
y	-19.57934	18.78713	-0.79221
z	-12.55333	11.64034	-0.91299
μ [Debye]			4.14193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.48899925	Eh
Final Single Point Energy	-1681.5128038
Nuclear Repulsion	2333.17200059	Eh
Dispersion correction	-0.023804548	Eh

Report data

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