Phoxim_CONF90_gas

Title:	Phoxim_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395822
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_CONF90_gas
S	-3.446681	-0.623348	1.123668
P	-1.966219	-0.179480	0.013153
O	-1.719839	-1.008802	-1.318502
O	-1.858869	1.325708	-0.502416
O	-0.542246	-0.453646	0.796849
N	0.547843	-0.075731	0.070710
N	1.769878	-1.584573	2.921281
C	-2.805884	-1.536932	-2.091397
C	-2.333198	2.429682	0.280814
C	2.918983	-0.029371	-0.020725
C	-3.583614	-0.462557	-2.817015
C	-1.463299	2.715702	1.484332
C	2.912931	0.646536	-1.242597
C	4.134773	-0.373798	0.562935
C	1.648873	-0.377040	0.635131
C	4.104932	0.967946	-1.862210
C	5.327704	-0.048789	-0.065023
C	5.316839	0.620963	-1.276893
C	1.688051	-1.049969	1.906562
H	-2.335461	-2.220832	-2.796264
H	-3.462674	-2.118894	-1.440725
H	-2.334680	3.274495	-0.406746
H	-3.364420	2.238891	0.587377
H	-4.310038	-0.930723	-3.481797
H	-4.135563	0.172713	-2.124431
H	-2.929062	0.165785	-3.419605
H	-1.522701	1.919630	2.226306
H	-0.420438	2.852939	1.199921
H	-1.803867	3.634086	1.963079
H	1.972225	0.917174	-1.701695
H	4.160333	-0.899305	1.508972
H	4.090457	1.492390	-2.808217
H	6.266023	-0.323919	0.397037
H	6.247981	0.873861	-1.766184

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	1.903163
P2	O5	1.648346
P2	O3	1.588012
P2	O4	1.594656
O3	C8	1.433800
O4	C9	1.434293
O5	N6	1.363228
N6	C15	1.273431
N7	C19	1.149849
C8	H21	1.092441
C8	H20	1.088969
C8	C11	1.511842
C9	H23	1.092612
C9	H22	1.089243
C9	C12	1.512279
C10	C13	1.396373
C10	C15	1.471122
C10	C14	1.391917
C11	H26	1.089205
C11	H24	1.090324
C11	H25	1.089903
C12	H27	1.089855
C12	H29	1.090236
C12	H28	1.089625
C13	H30	1.081177
C13	C16	1.381337
C14	C17	1.386740
C14	H31	1.082496
C15	C19	1.439064
C16	H32	1.081749
C16	C18	1.389860
C17	H33	1.081498
C17	C18	1.384671
C18	H34	1.081845

Total SCF energy

	Value	Units
Total Energy	-1541.14267649	Eh
Nuclear Repulsion	1728.90661512	Eh
Electronic Energy	-3270.04929162	Eh
One Electron Energy	-5550.14328229	Eh
Two Electron Energy	2280.09399067	Eh
Potential Energy	-3077.46540344	Eh
Kinetic Energy	1536.32272695	Eh
Virial Ratio	2.00313733
Dispersion correction	-0.015008873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.09113	2.63892	0.54780
y	10.43437	-9.25504	1.17933
z	-11.16868	9.35794	-1.81074
μ [Debye]			5.66637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1541.14267649	Eh
Final Single Point Energy	-1541.15768537
Nuclear Repulsion	1728.90661512	Eh
Dispersion correction	-0.015008873	Eh

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