Phoxim_CONF92_octanol

Title:	Phoxim_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395809
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_CONF92_octanol
S	-3.433246	-0.747948	1.215871
P	-1.989983	-0.268416	0.062020
O	-1.770369	-1.081275	-1.279348
O	-1.891350	1.240657	-0.426492
O	-0.549480	-0.563419	0.808629
N	0.524885	-0.172684	0.058477
N	1.728455	-1.458476	2.994688
C	-2.860078	-1.462181	-2.147133
C	-2.311387	2.356940	0.386673
C	2.897171	-0.024989	-0.022955
C	-3.486758	-0.287997	-2.857163
C	-1.394161	2.605357	1.558500
C	2.878122	0.537487	-1.302101
C	4.116313	-0.230794	0.618447
C	1.637385	-0.388204	0.639333
C	4.063110	0.887447	-1.921464
C	5.301650	0.122547	-0.010023
C	5.278603	0.682071	-1.277715
C	1.678480	-0.981545	1.950536
H	-2.409856	-2.150760	-2.859839
H	-3.601370	-2.015747	-1.566775
H	-2.309767	3.205489	-0.295302
H	-3.339076	2.192746	0.716770
H	-4.037596	0.364165	-2.178931
H	-2.743756	0.305523	-3.389836
H	-4.198818	-0.666836	-3.591469
H	-1.443417	1.808051	2.301051
H	-0.358343	2.727052	1.240697
H	-1.700864	3.528142	2.052464
H	1.938814	0.701407	-1.812948
H	4.156799	-0.666307	1.609144
H	4.039357	1.322349	-2.911960
H	6.243338	-0.041395	0.496655
H	6.203903	0.958077	-1.766525

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	1.909013
P2	O5	1.649091
P2	O3	1.583742
P2	O4	1.589237
O3	C8	1.444163
O4	C9	1.443522
O5	N6	1.367356
N6	C15	1.273381
N7	C19	1.149006
C8	H21	1.092138
C8	H20	1.088481
C8	C11	1.508502
C9	H23	1.091819
C9	H22	1.088636
C9	C12	1.508706
C10	C15	1.468881
C10	C14	1.392860
C10	C13	1.397482
C11	H25	1.089981
C11	H26	1.090758
C11	H24	1.090292
C12	H27	1.090644
C12	H29	1.090688
C12	H28	1.090288
C13	H30	1.081727
C13	C16	1.382128
C14	C17	1.387389
C14	H31	1.082955
C15	C19	1.439790
C16	H32	1.082029
C16	C18	1.390689
C17	C18	1.385872
C17	H33	1.081839
C18	H34	1.082264

Solvation input


CPCM Dielectric	-0.02318388Eh
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	-1541.16149927	Eh
Nuclear Repulsion	1729.64288809	Eh
Electronic Energy	-3270.80438736	Eh
One Electron Energy	-5552.19670656	Eh
Two Electron Energy	2281.39231920	Eh
Potential Energy	-3077.44601005	Eh
Kinetic Energy	1536.28451078	Eh
Virial Ratio	2.00317453
Dispersion correction	-0.015194441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63108	2.48899	0.85791
y	11.28478	-9.59224	1.69254
z	-11.50793	9.06900	-2.43893
μ [Debye]			7.85457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.16149927	Eh
Final Single Point Energy	-1541.17669371
CPCM Dielectric	-0.02318388	Eh
Nuclear Repulsion	1729.64288809	Eh
Dispersion correction	-0.015194441	Eh

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