Phoxim_CONF103_gas

Title:	Phoxim_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395829
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_CONF103_gas
S	-2.089961	-0.542601	2.420735
P	-2.092101	0.008805	0.604347
O	-2.238078	-1.119022	-0.517117
O	-3.156856	1.112613	0.223209
O	-0.740617	0.816114	0.066969
N	0.391349	0.081824	0.176353
N	1.199613	2.946167	-1.532325
C	-2.301526	-2.522934	-0.229965
C	-3.345724	1.653107	-1.099500
C	2.725991	0.017710	-0.277919
C	-0.924996	-3.134948	-0.123414
C	-2.852549	3.078771	-1.170286
C	3.800682	0.548966	-0.985611
C	2.912582	-1.131000	0.492863
C	1.405053	0.657211	-0.339241
C	5.043881	-0.061826	-0.928044
C	4.154132	-1.734514	0.545912
C	5.224062	-1.202653	-0.163767
C	1.277701	1.933251	-0.993234
H	-2.869416	-2.687350	0.687889
H	-2.862409	-2.955627	-1.057998
H	-2.856104	1.032043	-1.852493
H	-4.419089	1.602662	-1.284967
H	-0.386286	-2.736883	0.735573
H	-1.017526	-4.213650	0.006187
H	-0.335167	-2.950377	-1.020681
H	-1.773110	3.143701	-1.046101
H	-3.099794	3.495511	-2.147150
H	-3.328939	3.699373	-0.412385
H	3.675621	1.441468	-1.585596
H	2.085101	-1.539975	1.055982
H	5.871886	0.359222	-1.481870
H	4.291114	-2.621590	1.149491
H	6.195332	-1.676561	-0.115933

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	1.898241
P2	O5	1.663440
P2	O3	1.597180
P2	O4	1.580304
O3	C8	1.434382
O4	C9	1.441306
O5	N6	1.353696
N6	C15	1.274560
N7	C19	1.150094
C8	H21	1.089703
C8	C11	1.510215
C8	H20	1.091782
C9	H22	1.091992
C9	H23	1.090438
C9	C12	1.510215
C10	C15	1.468877
C10	C13	1.392128
C10	C14	1.395871
C11	H24	1.089276
C11	H25	1.090393
C11	H26	1.089520
C12	H28	1.090443
C12	H27	1.088497
C12	H29	1.089270
C13	H30	1.082674
C13	C16	1.386335
C14	C17	1.381481
C14	H31	1.081244
C15	C19	1.439515
C16	C18	1.384944
C16	H32	1.081479
C17	H33	1.081654
C17	C18	1.389702
C18	H34	1.081777

Total SCF energy

	Value	Units
Total Energy	-1541.14254057	Eh
Nuclear Repulsion	1737.79442737	Eh
Electronic Energy	-3278.93696795	Eh
One Electron Energy	-5567.86370453	Eh
Two Electron Energy	2288.92673658	Eh
Potential Energy	-3077.45695149	Eh
Kinetic Energy	1536.31441092	Eh
Virial Ratio	2.00314267
Dispersion correction	-0.015922862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19858	-0.59696	0.60161
y	-6.55154	5.33348	-1.21806
z	-8.55946	7.52082	-1.03864
μ [Debye]			4.34668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.14254057	Eh
Final Single Point Energy	-1541.15846343
Nuclear Repulsion	1737.79442737	Eh
Dispersion correction	-0.015922862	Eh

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