cyproconazole_RS_CONF1_gas

Title:	cyproconazole_RS_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210282
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
cyproconazole_RS_CONF1_gas
Cl	-4.558922	-1.651326	0.383674
O	1.518739	0.222996	-1.710247
N	0.603897	2.165990	0.313474
N	0.464647	2.701148	-0.903850
N	-1.003289	3.615999	0.511567
C	3.621561	-0.934736	-0.056676
C	4.334137	-0.430592	1.164281
C	4.613126	-1.806545	0.646730
C	2.155531	-1.307608	-0.019154
C	1.237078	-0.115353	-0.381083
C	1.890818	-2.502855	-0.931606
C	1.544586	1.092877	0.532209
C	-0.226142	-0.507481	-0.194145
C	-0.720999	-0.841487	1.064587
C	-1.103776	-0.544708	-1.269450
C	-2.046420	-1.194063	1.252265
C	-2.435178	-0.894562	-1.099541
C	-0.287972	2.717224	1.142059
C	-2.901986	-1.215662	0.162440
C	-0.510629	3.564905	-0.737645
H	3.948885	-0.519540	-1.004179
H	3.776879	-0.348854	2.090557
H	5.093586	0.331751	1.045753
H	5.565564	-1.997118	0.170392
H	4.236029	-2.645836	1.219318
H	1.911045	-1.609139	1.007786
H	2.121511	-2.265772	-1.969189
H	0.852916	-2.831404	-0.883407
H	2.518931	-3.342299	-0.634579
H	2.552019	1.459292	0.336089
H	1.492902	0.820480	1.585759
H	1.188907	1.119993	-1.879212
H	-0.068296	-0.841519	1.929964
H	-0.747147	-0.311687	-2.262529
H	-2.411403	-1.450971	2.237059
H	-3.104193	-0.917955	-1.948683
H	-0.378641	2.439317	2.180566
H	-0.872579	4.178254	-1.547512

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	1.727479
O2	C10	1.400175
O2	H32	0.970537
N3	C12	1.443715
N3	N4	1.337035
N3	C18	1.336354
N4	C20	1.313341
N5	C20	1.343821
N5	C18	1.310342
C6	C9	1.513171
C6	C7	1.500887
C6	C8	1.496005
C6	H21	1.085030
C7	C8	1.496309
C7	H22	1.084069
C7	H23	1.082580
C8	H25	1.083729
C8	H24	1.081829
C9	C10	1.547908
C9	C11	1.526845
C9	H26	1.097862
C10	C12	1.545472
C10	C13	1.526343
C11	H28	1.089728
C11	H29	1.089687
C11	H27	1.089039
C12	H30	1.089791
C12	H31	1.089421
C13	C14	1.393144
C13	C15	1.388491
C14	C16	1.384295
C14	H33	1.083927
C15	C17	1.387047
C15	H34	1.080597
C16	C19	1.385705
C16	H35	1.081219
C17	C19	1.383333
C17	H36	1.081282
C18	H37	1.078865
C20	H38	1.078466

Total SCF energy

	Value	Units
Total Energy	-1282.16096083	Eh
Nuclear Repulsion	1719.95371353	Eh
Electronic Energy	-3002.11467435	Eh
One Electron Energy	-5168.09474032	Eh
Two Electron Energy	2165.98006597	Eh
Potential Energy	-2560.06934970	Eh
Kinetic Energy	1277.90838888	Eh
Virial Ratio	2.00332776
Dispersion correction	-0.021187011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.02499	-30.97528	1.04971
y	-5.71003	5.40449	-0.30554
z	0.91548	-0.27040	0.64508
μ [Debye]			3.22655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.16096083	Eh
Final Single Point Energy	-1282.18214784
Nuclear Repulsion	1719.95371353	Eh
Dispersion correction	-0.021187011	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License