Triazophos_CONF100_water

Title:	Triazophos_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390029
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Triazophos_CONF100_water
S	2.090595	-1.203838	-1.869398
P	2.355104	-0.347410	-0.179601
O	0.979131	-0.055975	0.667695
O	3.170682	-1.121205	0.939383
O	3.102777	1.041247	-0.271143
N	-2.140791	0.674096	-0.264116
N	-1.295789	-0.057871	0.476792
N	-0.162217	1.376707	-0.829236
C	-3.541571	0.526505	-0.154384
C	-0.144774	0.411580	0.094578
C	3.024076	-2.543323	1.163656
C	3.421360	1.877732	0.874449
C	-1.447718	1.519532	-1.032362
C	-4.085462	-0.003283	1.008290
C	-4.360878	0.913662	-1.207928
C	-5.461481	-0.136207	1.114419
C	-5.735622	0.791177	-1.079743
C	4.247030	-3.268812	0.666945
C	2.546321	3.103346	0.895583
C	-6.292033	0.265666	0.077995
H	2.895609	-2.665140	2.237987
H	2.122023	-2.916673	0.675581
H	3.328979	1.316581	1.804586
H	4.469791	2.144640	0.753054
H	-1.903136	2.230465	-1.702759
H	-3.447368	-0.306049	1.826376
H	-3.943220	1.297869	-2.129114
H	4.361158	-3.162479	-0.411773
H	5.152012	-2.904688	1.153229
H	4.150810	-4.330846	0.893097
H	2.606335	3.656713	-0.041178
H	1.504225	2.856907	1.093566
H	2.889276	3.761779	1.694071
H	-5.883263	-0.550592	2.020232
H	-6.371363	1.097677	-1.899469
H	-7.365112	0.165088	0.169130

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	1.912811
P2	O4	1.586207
P2	O5	1.579798
P2	O3	1.641995
O3	C10	1.345449
O4	C11	1.447139
O5	C12	1.453817
N6	C9	1.412802
N6	C13	1.336156
N6	N7	1.341174
N7	C10	1.300503
N8	C13	1.309264
N8	C10	1.336116
C9	C15	1.389644
C9	C14	1.388634
C11	H21	1.088821
C11	C18	1.506211
C11	H22	1.091470
C12	H23	1.090220
C12	C19	1.506078
C12	H24	1.088662
C13	H25	1.078083
C14	H26	1.080785
C14	C16	1.386492
C15	C17	1.386130
C15	H27	1.081960
C16	H34	1.081717
C16	C20	1.387621
C17	H35	1.081693
C17	C20	1.387844
C18	H30	1.090101
C18	H28	1.089938
C18	H29	1.089977
C19	H32	1.088987
C19	H33	1.090291
C19	H31	1.089650
C20	H36	1.081628

Solvation input


CPCM Dielectric	-0.03441652Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.59428825	Eh
Nuclear Repulsion	1875.33265928	Eh
Electronic Energy	-3471.92694753	Eh
One Electron Energy	-5918.89248173	Eh
Two Electron Energy	2446.96553420	Eh
Potential Energy	-3188.14033710	Eh
Kinetic Energy	1591.54604885	Eh
Virial Ratio	2.00317191
Dispersion correction	-0.015310922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.38611	-3.84874	-1.46262
y	1.05495	-0.20996	0.84499
z	8.56326	-7.08374	1.47951
μ [Debye]			5.70759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59428825	Eh
Final Single Point Energy	-1596.60959917
CPCM Dielectric	-0.03441652	Eh
Nuclear Repulsion	1875.33265928	Eh
Dispersion correction	-0.015310922	Eh

Report data

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