Phoxim_CONF99_octanol

Title:	Phoxim_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395806
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Phoxim_CONF99_octanol
S	-1.711434	0.277320	2.165778
P	-1.761255	0.014165	0.273300
O	-1.882801	-1.468613	-0.273277
O	-2.835032	0.804384	-0.578756
O	-0.418572	0.504565	-0.556150
N	0.721188	-0.072621	-0.088609
N	1.611196	2.175215	-2.514138
C	-2.613097	-2.497308	0.429551
C	-3.412696	2.073898	-0.201548
C	3.092935	-0.127291	-0.277483
C	-4.104531	-2.278146	0.388394
C	-4.911422	1.940183	-0.138615
C	4.219560	0.216164	-1.020963
C	3.231015	-0.947447	0.844850
C	1.767315	0.365633	-0.668653
C	5.468943	-0.258722	-0.650745
C	4.479465	-1.416792	1.207552
C	5.602297	-1.074842	0.461399
C	1.669726	1.371974	-1.694239
H	-2.338988	-3.420438	-0.077890
H	-2.249634	-2.556735	1.457195
H	-3.010784	2.401613	0.758846
H	-3.105880	2.794916	-0.959020
H	-4.599196	-3.142574	0.832852
H	-4.408807	-1.400339	0.959902
H	-4.468067	-2.173533	-0.633905
H	-5.218634	1.243140	0.641648
H	-5.347022	2.913148	0.092023
H	-5.327282	1.607050	-1.090026
H	4.136372	0.852994	-1.892873
H	2.365672	-1.212238	1.437743
H	6.337504	0.012112	-1.236052
H	4.578720	-2.049370	2.079724
H	6.577745	-1.443936	0.750002

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	1.911336
P2	O4	1.582227
P2	O3	1.584976
P2	O5	1.652658
O3	C8	1.444130
O4	C9	1.444869
O5	N6	1.360438
N6	C15	1.273931
N7	C19	1.149285
C8	H21	1.091645
C8	H20	1.088486
C8	C11	1.508012
C9	C12	1.505995
C9	H23	1.089847
C9	H22	1.091461
C10	C14	1.396908
C10	C15	1.467398
C10	C13	1.392842
C11	H26	1.090045
C11	H25	1.090757
C11	H24	1.090629
C12	H27	1.090440
C12	H28	1.090689
C12	H29	1.090459
C13	H30	1.082913
C13	C16	1.386916
C14	C17	1.382196
C14	H31	1.081876
C15	C19	1.440164
C16	C18	1.385893
C16	H32	1.081820
C17	H33	1.081985
C17	C18	1.390836
C18	H34	1.082137

Solvation input


CPCM Dielectric	-0.02156560Eh
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	-1541.16147135	Eh
Nuclear Repulsion	1704.12131938	Eh
Electronic Energy	-3245.28279073	Eh
One Electron Energy	-5501.31580906	Eh
Two Electron Energy	2256.03301833	Eh
Potential Energy	-3077.45439356	Eh
Kinetic Energy	1536.29292221	Eh
Virial Ratio	2.00316902
Dispersion correction	-0.014327320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.47535	13.30109	-0.17426
y	-5.19616	4.01864	-1.17752
z	2.31082	-1.87250	0.43832
μ [Debye]			3.22422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.16147135	Eh
Final Single Point Energy	-1541.17579867
CPCM Dielectric	-0.0215656	Eh
Nuclear Repulsion	1704.12131938	Eh
Dispersion correction	-0.014327320	Eh

Report data

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