Phoxim_CONF95_octanol

Title:	Phoxim_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395807
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_CONF95_octanol
S	-3.490472	-0.615449	0.987686
P	-1.960595	0.228868	0.219058
O	-1.931068	0.433236	-1.355779
O	-1.516317	1.655748	0.746671
O	-0.608673	-0.647029	0.574604
N	0.529098	-0.145748	0.004102
N	1.485921	-2.495511	2.317684
C	-2.508432	-0.513678	-2.280615
C	-2.467626	2.652073	1.180181
C	2.901064	-0.306046	-0.057114
C	-1.698024	-1.780380	-2.403267
C	-3.254035	3.243376	0.037367
C	3.001038	0.389141	-1.264095
C	4.055906	-0.612333	0.659584
C	1.583717	-0.693713	0.461701
C	4.241978	0.771946	-1.739133
C	5.296254	-0.221071	0.178931
C	5.392513	0.469626	-1.019304
C	1.509175	-1.697820	1.490953
H	-3.535473	-0.729323	-1.979091
H	-2.542381	0.019172	-3.229214
H	-3.128952	2.212345	1.929528
H	-1.861512	3.410738	1.671693
H	-2.118640	-2.386107	-3.207030
H	-0.658359	-1.570152	-2.655432
H	-1.725293	-2.382715	-1.494742
H	-3.862020	4.064122	0.419924
H	-2.600655	3.644853	-0.737140
H	-3.933185	2.520077	-0.415573
H	2.112300	0.618985	-1.836787
H	3.999296	-1.146764	1.599811
H	4.313319	1.303297	-2.678967
H	6.187104	-0.459078	0.744734
H	6.361719	0.768768	-1.396540

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	1.908975
P2	O3	1.588317
P2	O4	1.584849
P2	O5	1.649637
O3	C8	1.444063
O4	C9	1.444155
O5	N6	1.367947
N6	C15	1.273532
N7	C19	1.149059
C8	H20	1.091894
C8	H21	1.088541
C8	C11	1.508754
C9	H23	1.088362
C9	H22	1.091895
C9	C12	1.508013
C10	C14	1.393244
C10	C15	1.467943
C10	C13	1.396454
C11	H25	1.090269
C11	H24	1.090806
C11	H26	1.090398
C12	H28	1.089931
C12	H27	1.090697
C12	H29	1.090670
C13	C16	1.382799
C13	H30	1.081970
C14	C17	1.386570
C14	H31	1.082981
C15	C19	1.439843
C16	H32	1.081994
C16	C18	1.390425
C17	C18	1.386397
C17	H33	1.081848
C18	H34	1.082198

Solvation input


CPCM Dielectric	-0.02339179Eh
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	-1541.16145838	Eh
Nuclear Repulsion	1726.34671191	Eh
Electronic Energy	-3267.50817029	Eh
One Electron Energy	-5545.63960304	Eh
Two Electron Energy	2278.13143274	Eh
Potential Energy	-3077.44656521	Eh
Kinetic Energy	1536.28510683	Eh
Virial Ratio	2.00317412
Dispersion correction	-0.015027644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.20404	2.24249	1.03845
y	8.92740	-7.12987	1.79754
z	-12.65407	10.52584	-2.12823
μ [Debye]			7.55682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.16145838	Eh
Final Single Point Energy	-1541.17648603
CPCM Dielectric	-0.02339179	Eh
Nuclear Repulsion	1726.34671191	Eh
Dispersion correction	-0.015027644	Eh

Report data

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