dimethametryn_CONF41_water

Title:	dimethametryn_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402819
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H21N5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
dimethametryn_CONF41_water
S	-1.224062	2.746896	-0.615945
N	1.881023	-1.017104	-0.498985
N	-0.311436	-1.523359	-0.175311
N	0.362661	0.718556	-0.543105
N	-2.528600	-1.984230	0.069337
N	-1.925443	0.213956	-0.229339
C	3.816609	-0.103208	0.752351
C	3.072364	-0.192638	-0.592474
C	2.963381	0.565005	1.823000
C	4.332763	-1.450794	1.244646
C	3.960002	-0.703924	-1.719042
C	0.617863	-0.589987	-0.395668
C	-1.562922	-1.075400	-0.109296
C	-0.916833	1.032326	-0.441402
C	-3.917342	-1.674580	0.334829
C	-4.198629	-1.303005	1.780364
C	-3.011632	2.869310	-0.433441
H	4.683223	0.540827	0.566715
H	2.742483	0.813252	-0.849797
H	2.086667	-0.034931	2.076740
H	3.537117	0.700793	2.741397
H	2.615398	1.549388	1.506293
H	4.885698	-1.326658	2.177054
H	3.517467	-2.149279	1.447611
H	5.008514	-1.924387	0.531641
H	4.885867	-0.129701	-1.765845
H	4.226430	-1.753814	-1.587505
H	3.458808	-0.607170	-2.682295
H	2.019151	-2.005101	-0.346821
H	-2.218746	-2.925359	0.253493
H	-4.237533	-0.875133	-0.330703
H	-4.496218	-2.555839	0.060943
H	-3.645523	-0.412640	2.079706
H	-5.261111	-1.096491	1.914324
H	-3.929154	-2.114568	2.457125
H	-3.342848	2.520913	0.541362
H	-3.535505	2.329604	-1.218169
H	-3.249542	3.928346	-0.522346

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	C14	1.750601
S1	C17	1.801027
N2	C12	1.337414
N2	C8	1.451819
N2	H29	1.009144
N3	C12	1.335416
N3	C13	1.330880
N4	C12	1.341324
N4	C14	1.321325
N5	H30	1.007793
N5	C13	1.338064
N5	C15	1.447402
N6	C14	1.316053
N6	C13	1.344720
C7	C8	1.539627
C7	H18	1.095565
C7	C9	1.523416
C7	C10	1.524715
C8	H19	1.089427
C8	C11	1.522652
C9	H22	1.091057
C9	H21	1.091359
C9	H20	1.092215
C10	H23	1.091115
C10	H24	1.092604
C10	H25	1.090553
C11	H27	1.091126
C11	H28	1.090144
C11	H26	1.090481
C15	H31	1.088380
C15	C16	1.518803
C15	H32	1.089371
C16	H35	1.090530
C16	H34	1.090624
C16	H33	1.090083
C17	H36	1.086888
C17	H38	1.089065
C17	H37	1.086979

Solvation input


CPCM Dielectric	-0.02353211Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1103.92191295	Eh
Nuclear Repulsion	1390.53571976	Eh
Electronic Energy	-2494.45763271	Eh
One Electron Energy	-4269.99581272	Eh
Two Electron Energy	1775.53818000	Eh
Potential Energy	-2203.93900278	Eh
Kinetic Energy	1100.01708982	Eh
Virial Ratio	2.00354978
Dispersion correction	-0.016277266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.38640	-9.83160	-0.44520
y	-7.05462	5.82197	-1.23265
z	8.73041	-8.25545	0.47496
μ [Debye]			3.54324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1103.92191295	Eh
Final Single Point Energy	-1103.93819022
CPCM Dielectric	-0.02353211	Eh
Nuclear Repulsion	1390.53571976	Eh
Dispersion correction	-0.016277266	Eh

Report data

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