Isofenphos_CONF52_octanol

Title:	Isofenphos_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382906
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_CONF52_octanol
S	2.533024	1.905647	-0.731771
P	1.422980	0.463373	-0.101353
O	0.407583	0.861822	1.120035
O	0.333036	-0.099236	-1.131334
O	-2.666564	-1.148927	-0.412836
O	-1.232656	-1.402232	1.285387
N	2.229916	-0.844644	0.473024
C	3.540636	-0.798106	1.125728
C	3.451885	-0.281324	2.554588
C	4.155534	-2.186923	1.064188
C	-0.780801	1.511844	0.936778
C	-1.937832	0.784358	0.651366
C	0.601793	-0.290193	-2.529753
C	-2.736087	-2.575682	-0.653567
C	-0.818911	2.891526	1.050703
C	-3.137261	1.471845	0.486040
C	-1.891067	-0.699942	0.557391
C	-2.026542	3.557612	0.903740
C	-3.186342	2.849845	0.623642
C	-3.173622	-2.734638	-2.092769
C	-3.694835	-3.226934	0.322466
C	1.404875	-1.539277	-2.795957
H	4.160345	-0.115917	0.540366
H	1.635433	-1.601323	0.797948
H	2.789507	-0.905949	3.157682
H	3.073116	0.741503	2.585612
H	4.435044	-0.281449	3.027663
H	5.154808	-2.181099	1.499713
H	3.556270	-2.910547	1.622254
H	4.239412	-2.538252	0.035196
H	-0.380840	-0.353814	-2.996026
H	1.103708	0.594522	-2.928297
H	-1.735248	-2.997039	-0.530830
H	0.091508	3.435947	1.264964
H	-4.045801	0.925867	0.268203
H	-2.056998	4.634616	1.004669
H	-4.128475	3.368970	0.510040
H	-2.474076	-2.255906	-2.779550
H	-3.211124	-3.794230	-2.346280
H	-4.167146	-2.315497	-2.261566
H	-3.755779	-4.295350	0.111764
H	-4.699011	-2.809804	0.227934
H	-3.370565	-3.117599	1.357076
H	1.459539	-1.702209	-3.872935
H	0.936842	-2.417338	-2.349011
H	2.425255	-1.460163	-2.421355

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	1.926079
P2	O4	1.601677
P2	O3	1.637553
P2	N7	1.640720
O3	C11	1.366883
O4	C13	1.436757
O5	C17	1.320728
O5	C14	1.448591
O6	C17	1.206936
N7	C8	1.464983
N7	H24	1.015652
C8	H23	1.091819
C8	C9	1.522032
C8	C10	1.520098
C9	H27	1.091055
C9	H26	1.091148
C9	H25	1.092073
C10	H29	1.092788
C10	H28	1.090075
C10	H30	1.090547
C11	C12	1.396215
C11	C15	1.384902
C12	C16	1.392337
C12	C17	1.488007
C13	H32	1.092464
C13	C22	1.508647
C13	H31	1.089507
C14	H33	1.092833
C14	C20	1.512616
C14	C21	1.515245
C15	H34	1.082204
C15	C18	1.386954
C16	C19	1.385723
C16	H35	1.082123
C18	C19	1.387273
C18	H36	1.082151
C19	H37	1.081670
C20	H38	1.090971
C20	H40	1.091449
C20	H39	1.090142
C21	H43	1.089735
C21	H42	1.091468
C21	H41	1.090698
C22	H44	1.090604
C22	H45	1.090783
C22	H46	1.089844

Solvation input


CPCM Dielectric	-0.02633410Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1681.51112037	Eh
Nuclear Repulsion	2363.15989011	Eh
Electronic Energy	-4044.67101048	Eh
One Electron Energy	-7008.12408967	Eh
Two Electron Energy	2963.45307919	Eh
Potential Energy	-3357.35947322	Eh
Kinetic Energy	1675.84835284	Eh
Virial Ratio	2.00337905
Dispersion correction	-0.025355410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58498	-1.80643	-1.22145
y	-23.04888	21.51522	-1.53365
z	-5.06014	4.22418	-0.83596
μ [Debye]			5.41758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1681.51112037	Eh
Final Single Point Energy	-1681.53647578
CPCM Dielectric	-0.0263341	Eh
Nuclear Repulsion	2363.15989011	Eh
Dispersion correction	-0.025355410	Eh

Report data

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