prothioconazole_CONF15_gas

Title:	prothioconazole_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212441
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H15Cl2N3OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
prothioconazole_CONF15_gas
Cl	-1.367982	-2.911790	-0.520698
Cl	2.775017	-0.120476	2.551178
S	-1.716652	2.832197	-0.120396
O	-0.005310	0.420543	1.185208
N	-1.904571	0.412304	-1.233575
N	-2.815673	-0.342651	-1.906354
N	-3.779466	1.559989	-1.376459
C	-1.124694	-1.590770	0.661400
C	-1.204499	-1.981638	2.094364
C	-2.322261	-1.204192	1.462674
C	-0.095006	-0.555089	0.197851
C	-0.509387	0.045341	-1.158718
C	1.285904	-1.237935	0.064809
C	2.404641	-0.260582	-0.141999
C	3.106468	0.321864	0.912536
C	2.781824	0.105019	-1.432675
C	-2.487580	1.599133	-0.922926
C	-3.938869	0.390076	-1.907349
C	4.118249	1.244105	0.688602
C	3.786158	1.026910	-1.674304
C	4.452853	1.603743	-0.605630
H	-0.544877	-1.464809	2.779205
H	-1.377462	-3.024106	2.324386
H	-3.250481	-1.725471	1.268641
H	-2.436728	-0.160934	1.727101
H	-0.309631	-0.652629	-1.971478
H	0.072038	0.950672	-1.350976
H	1.269777	-1.952185	-0.760602
H	1.457524	-1.822334	0.969930
H	-0.436509	1.251765	0.905615
H	-2.736021	-1.351376	-1.861535
H	2.275007	-0.357133	-2.272110
H	-4.857788	0.013302	-2.332540
H	4.641581	1.677230	1.529687
H	4.048955	1.288273	-2.690375
H	5.240196	2.326071	-0.773680

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	C8	1.789312
Cl2	C15	1.729356
S3	C17	1.660973
O4	C11	1.390963
O4	H30	0.977259
N5	C12	1.444577
N5	N6	1.361138
N5	C17	1.358295
N6	C18	1.341066
N6	H31	1.012857
N7	C17	1.369742
N7	C18	1.294585
C8	C11	1.532244
C8	C10	1.491861
C8	C9	1.487458
C9	C10	1.500949
C9	H22	1.082229
C9	H23	1.081465
C10	H25	1.082318
C10	H24	1.082115
C11	C13	1.546251
C11	C12	1.540295
C12	H27	1.092997
C12	H26	1.089791
C13	C14	1.499854
C13	H28	1.091658
C13	H29	1.090972
C14	C15	1.394220
C14	C16	1.393476
C15	C19	1.387219
C16	C20	1.384541
C16	H32	1.084020
C18	H33	1.080351
C19	C21	1.384318
C19	H34	1.081156
C20	C21	1.385382
C20	H35	1.081561
C21	H36	1.081623

Total SCF energy

	Value	Units
Total Energy	-2100.64065020	Eh
Nuclear Repulsion	2210.97541621	Eh
Electronic Energy	-4311.61606640	Eh
One Electron Energy	-7282.09906984	Eh
Two Electron Energy	2970.48300343	Eh
Potential Energy	-4195.96608309	Eh
Kinetic Energy	2095.32543289	Eh
Virial Ratio	2.00253670
Dispersion correction	-0.023415381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91657	-1.08463	-0.16806
y	-0.75321	-1.40134	-2.15456
z	-5.08755	3.66554	-1.42201
μ [Debye]			6.57558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2100.6406502	Eh
Final Single Point Energy	-2100.66406558
Nuclear Repulsion	2210.97541621	Eh
Dispersion correction	-0.023415381	Eh

Report data

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