anilofos_CONF1_gas

Title:	anilofos_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369033
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H19ClNO3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
anilofos_CONF1_gas
Cl	5.151136	2.289814	-0.090362
S	-2.331445	0.654199	1.561778
S	-1.781792	0.315489	-1.773795
P	-3.071096	0.726158	-0.404635
O	-1.393461	-2.082362	0.919088
O	-3.770553	2.163631	-0.485494
O	-4.420272	-0.117856	-0.370470
N	0.758128	-1.647948	0.381630
C	0.951234	-3.000761	-0.168873
C	1.805337	-0.699639	0.256552
C	0.628374	-3.043897	-1.657724
C	2.347745	-3.529452	0.120044
C	-0.478375	-1.296234	0.836571
C	-0.619114	0.158600	1.279283
C	2.677628	-0.490020	1.318120
C	1.981401	0.024704	-0.917647
C	3.708598	0.429259	1.218869
C	3.012535	0.943388	-1.030463
C	3.870193	1.140658	0.040665
C	-2.961857	3.326258	-0.574379
C	-4.379207	-1.541893	-0.298248
H	0.233687	-3.631468	0.354592
H	-0.356863	-2.624247	-1.858983
H	0.633992	-4.075215	-2.012966
H	1.365371	-2.493766	-2.245566
H	2.571943	-3.520923	1.187006
H	2.415645	-4.562246	-0.222226
H	3.123475	-2.962612	-0.396024
H	-0.117661	0.301180	2.240552
H	-0.153927	0.846185	0.576526
H	2.546306	-1.054001	2.232566
H	1.287057	-0.109278	-1.736138
H	4.382162	0.589926	2.048971
H	3.141533	1.509080	-1.942660
H	-2.313738	3.293057	-1.451584
H	-3.638526	4.172649	-0.658554
H	-2.347920	3.449718	0.321011
H	-3.738409	-1.958389	-1.076179
H	-4.014356	-1.871801	0.673131
H	-5.400004	-1.883650	-0.447311

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.725845
S2	P4	2.102152
S2	C14	1.804854
S3	P4	1.924981
P4	O6	1.600658
P4	O7	1.591792
O5	C13	1.209210
O6	C20	1.419011
O7	C21	1.426458
N8	C10	1.418302
N8	C9	1.473244
N8	C13	1.363677
C9	C11	1.524066
C9	C12	1.520931
C9	H22	1.089349
C10	C15	1.389877
C10	C16	1.390832
C11	H25	1.091498
C11	H24	1.090800
C11	H23	1.089634
C12	H26	1.090296
C12	H27	1.090148
C12	H28	1.090592
C13	C14	1.527201
C14	H29	1.093537
C14	H30	1.087676
C15	C17	1.384855
C15	H31	1.082373
C16	C18	1.385621
C16	H32	1.081662
C17	C19	1.385773
C17	H33	1.081005
C18	H34	1.081088
C18	C19	1.386293
C20	H35	1.091169
C20	H36	1.086897
C20	H37	1.092650
C21	H38	1.090535
C21	H40	1.086759
C21	H39	1.088822

Total SCF energy

	Value	Units
Total Energy	-2385.40675021	Eh
Nuclear Repulsion	2446.20204275	Eh
Electronic Energy	-4831.60879296	Eh
One Electron Energy	-8149.79383067	Eh
Two Electron Energy	3318.18503771	Eh
Potential Energy	-4764.65711538	Eh
Kinetic Energy	2379.25036517	Eh
Virial Ratio	2.00258753
Dispersion correction	-0.023958791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.98618	3.95628	0.97010
y	-19.46191	19.41312	-0.04879
z	-2.99028	3.36499	0.37471
μ [Debye]			2.64627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2385.40675021	Eh
Final Single Point Energy	-2385.430709
Nuclear Repulsion	2446.20204275	Eh
Dispersion correction	-0.023958791	Eh

Report data

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