Phoxim_CONF85_gas

Title:	Phoxim_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395824
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_CONF85_gas
S	-1.796682	1.647906	1.611113
P	-1.857226	0.545022	0.055036
O	-2.173950	-1.000081	0.278422
O	-2.804858	0.972028	-1.141892
O	-0.500495	0.492852	-0.886179
N	0.564167	0.032056	-0.184741
N	1.683208	0.522521	-3.406585
C	-2.276414	-1.621057	1.566078
C	-3.995798	1.740405	-0.937012
C	2.875431	-0.507429	-0.256895
C	-0.926711	-2.006505	2.123866
C	-5.111884	0.916011	-0.336650
C	2.961250	-0.616709	1.132072
C	3.982425	-0.828397	-1.037638
C	1.624446	-0.057058	-0.884684
C	4.134681	-1.046160	1.721641
C	5.156590	-1.259768	-0.439677
C	5.235894	-1.370236	0.938603
C	1.633194	0.276112	-2.284631
H	-2.801748	-0.956784	2.256403
H	-2.899151	-2.500268	1.401998
H	-3.769704	2.605348	-0.309282
H	-4.266249	2.102548	-1.927746
H	-0.371718	-2.635737	1.428786
H	-0.328771	-1.124538	2.347931
H	-1.065274	-2.564708	3.050399
H	-5.310369	0.023228	-0.928468
H	-4.881461	0.614301	0.685636
H	-6.025630	1.509843	-0.303830
H	2.111176	-0.351790	1.745430
H	3.935719	-0.745651	-2.116035
H	4.194285	-1.121687	2.799046
H	6.010029	-1.507711	-1.055952
H	6.153686	-1.703083	1.404717

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	1.908244
P2	O4	1.585237
P2	O3	1.592972
P2	O5	1.652067
O3	C8	1.433237
O4	C9	1.432033
O5	N6	1.355675
N6	C15	1.273598
N7	C19	1.149782
C8	H20	1.092604
C8	C11	1.510429
C8	H21	1.089833
C9	H22	1.092378
C9	H23	1.088965
C9	C12	1.511856
C10	C13	1.395900
C10	C15	1.470346
C10	C14	1.392126
C11	H24	1.089535
C11	H26	1.090529
C11	H25	1.088854
C12	H28	1.090501
C12	H29	1.090250
C12	H27	1.089361
C13	H30	1.081210
C13	C16	1.381651
C14	H31	1.082575
C14	C17	1.386471
C15	C19	1.439073
C16	H32	1.081692
C16	C18	1.389548
C17	C18	1.384972
C17	H33	1.081494
C18	H34	1.081846

Total SCF energy

	Value	Units
Total Energy	-1541.14290721	Eh
Nuclear Repulsion	1729.40295098	Eh
Electronic Energy	-3270.54585819	Eh
One Electron Energy	-5551.10690886	Eh
Two Electron Energy	2280.56105067	Eh
Potential Energy	-3077.47135996	Eh
Kinetic Energy	1536.32845274	Eh
Virial Ratio	2.00313374
Dispersion correction	-0.015445019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.22861	7.05450	-0.17411
y	-8.35836	7.35528	-1.00307
z	9.63222	-8.52082	1.11140
μ [Debye]			3.83102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.14290721	Eh
Final Single Point Energy	-1541.15835223
Nuclear Repulsion	1729.40295098	Eh
Dispersion correction	-0.015445019	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License